Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE
- DrugBank Accession Number
- DB08629
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE (DB08629)
- Weight
- Average: 225.3736
Monoisotopic: 225.220497879 - Chemical Formula
- C13H27N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UATP synthase subunit alpha, mitochondrial Not Available Humans UATP synthase subunit beta, mitochondrial Not Available Humans UATP synthase subunit gamma, mitochondrial Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diazinanes. These are organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Not Available
- Direct Parent
- Diazinanes
- Alternative Parents
- N-alkylpyrrolidines / Azacyclic compounds / Aminals / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 1,3-diazinane / Aliphatic heteropolycyclic compound / Aminal / Amine / Azacycle / Hydrocarbon derivative / N-alkylpyrrolidine / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- pyrrolopyrimidine (CHEBI:45968)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SOQLOPQBSFMPNJ-QWHCGFSZSA-N
- InChI
- InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1
- IUPAC Name
- (2S)-1-[(8aR)-octahydropyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine
- SMILES
- [H][C@](N)(CC(C)C)CN1CCC[N@@]2CCC[C@@]12[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289474
- PubChem Substance
- 99445100
- ChemSpider
- 4451436
- ZINC
- ZINC000033821533
- PDBe Ligand
- TLX
- PDB Entries
- 1efr
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 13.8 mg/mL ALOGPS logP 1.4 ALOGPS logP 1.47 Chemaxon logS -1.2 ALOGPS pKa (Strongest Basic) 9.65 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 32.5 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 69.33 m3·mol-1 Chemaxon Polarizability 27.69 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9931 Blood Brain Barrier + 0.9019 Caco-2 permeable - 0.519 P-glycoprotein substrate Substrate 0.7912 P-glycoprotein inhibitor I Non-inhibitor 0.8044 P-glycoprotein inhibitor II Non-inhibitor 0.8624 Renal organic cation transporter Inhibitor 0.5927 CYP450 2C9 substrate Non-substrate 0.9014 CYP450 2D6 substrate Non-substrate 0.624 CYP450 3A4 substrate Non-substrate 0.5639 CYP450 1A2 substrate Non-inhibitor 0.8107 CYP450 2C9 inhibitor Non-inhibitor 0.8622 CYP450 2D6 inhibitor Non-inhibitor 0.6813 CYP450 2C19 inhibitor Non-inhibitor 0.8688 CYP450 3A4 inhibitor Non-inhibitor 0.9936 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9676 Ames test Non AMES toxic 0.6169 Carcinogenicity Non-carcinogens 0.9391 Biodegradation Not ready biodegradable 0.9461 Rat acute toxicity 2.3908 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7749 hERG inhibition (predictor II) Non-inhibitor 0.6708
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000l-6900000000-c086a6b41d0180f93721 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0190000000-fd129acbf2b831435c20 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-cc96c226b3d69cfa76e2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-59e0340c14314819708a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-2890000000-ff224e5e56a55e289150 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-060r-7900000000-e5771caefb3807f80794 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0080-1910000000-de5a5e3d722af007fd87 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 155.19377 predictedDeepCCS 1.0 (2019) [M+H]+ 157.55177 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.66669 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport complexes of the respiratory chain. F-type ATPases consist of two structural domains, F(1) - containing the extramembraneous catalytic core, and F(0) - containing the membrane proton channel, linked together by a central stalk and a peripheral stalk. During catalysis, ATP synthesis in the catalytic domain of F(1) is coupled via a rotary mechanism of the central stalk subunits to proton translocation. Subunits alpha and beta form the catalytic core in F(1). Rotation of the central stalk against the surrounding alpha(3)beta(3) subunits leads to hydrolysis of ATP in three separate catalytic sites on the beta subunits. Subunit alpha does not bear the catalytic high-affinity ATP-binding sites (By similarity). Binds the bacterial siderophore enterobactin and can promote mitochondrial accumulation of enterobactin-derived iron ions (PubMed:30146159)
- Specific Function
- Adp binding
- Gene Name
- ATP5F1A
- Uniprot ID
- P25705
- Uniprot Name
- ATP synthase subunit alpha, mitochondrial
- Molecular Weight
- 59750.06 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport complexes of the respiratory chain. F-type ATPases consist of two structural domains, F(1) - containing the extramembraneous catalytic core, and F(0) - containing the membrane proton channel, linked together by a central stalk and a peripheral stalk. During catalysis, ATP synthesis in the catalytic domain of F(1) is coupled via a rotary mechanism of the central stalk subunits to proton translocation. Subunits alpha and beta form the catalytic core in F(1). Rotation of the central stalk against the surrounding alpha(3)beta(3) subunits leads to hydrolysis of ATP in three separate catalytic sites on the beta subunits
- Specific Function
- Angiostatin binding
- Gene Name
- ATP5F1B
- Uniprot ID
- P06576
- Uniprot Name
- ATP synthase subunit beta, mitochondrial
- Molecular Weight
- 56559.42 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport complexes of the respiratory chain. F-type ATPases consist of two structural domains, F(1) - containing the extramembraneous catalytic core, and F(0) - containing the membrane proton channel, linked together by a central stalk and a peripheral stalk. During catalysis, ATP synthesis in the catalytic domain of F(1) is coupled via a rotary mechanism of the central stalk subunits to proton translocation. Part of the complex F(1) domain and the central stalk which is part of the complex rotary element. The gamma subunit protrudes into the catalytic domain formed of alpha(3)beta(3). Rotation of the central stalk against the surrounding alpha(3)beta(3) subunits leads to hydrolysis of ATP in three separate catalytic sites on the beta subunits
- Specific Function
- Proton-transporting atp synthase activity, rotational mechanism
- Gene Name
- ATP5F1C
- Uniprot ID
- P36542
- Uniprot Name
- ATP synthase subunit gamma, mitochondrial
- Molecular Weight
- 32995.665 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52