6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
Identification
- Generic Name
- 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
- DrugBank Accession Number
- DB08099
- Background
6-ethyl-5-[(2s)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine is a solid. This compound belongs to the phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. This substance targets the protein renin.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine (DB08099)
- Weight
- Average: 417.5465
Monoisotopic: 417.252860639 - Chemical Formula
- C25H31N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism URenin 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 phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Phenylquinolines
- Direct Parent
- Phenylquinolines
- Alternative Parents
- Hydroquinolines / Dialkylarylamines / Aralkylamines / Aminopyrimidines and derivatives / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Dialkyl ethers / Azacyclic compounds / Primary amines show 2 more
- Substituents
- Amine / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkyl ether / Dialkylarylamine / Ether / Heteroaromatic compound show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- quinolines, aminopyrimidine (CHEBI:43748)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UOYVKYJWAXJTTE-NRFANRHFSA-N
- InChI
- InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1
- IUPAC Name
- 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
- SMILES
- [H][C@]1(CCC2=CC=C(C=C2N1CCCOC)C1=C(N)N=C(N)N=C1CC)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11963546
- PubChem Substance
- 99444570
- ChemSpider
- 10137715
- ZINC
- ZINC000014966595
- PDBe Ligand
- LIY
- PDB Entries
- 2iku
Clinical Trials
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 0.0189 mg/mL ALOGPS logP 4.56 ALOGPS logP 4.53 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 17.24 Chemaxon pKa (Strongest Basic) 7.77 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 90.29 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 129.27 m3·mol-1 Chemaxon Polarizability 47.98 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9427 Caco-2 permeable - 0.5295 P-glycoprotein substrate Substrate 0.8163 P-glycoprotein inhibitor I Inhibitor 0.724 P-glycoprotein inhibitor II Inhibitor 0.6041 Renal organic cation transporter Inhibitor 0.5455 CYP450 2C9 substrate Non-substrate 0.8761 CYP450 2D6 substrate Non-substrate 0.8247 CYP450 3A4 substrate Substrate 0.5683 CYP450 1A2 substrate Inhibitor 0.5315 CYP450 2C9 inhibitor Non-inhibitor 0.8058 CYP450 2D6 inhibitor Non-inhibitor 0.6454 CYP450 2C19 inhibitor Non-inhibitor 0.71 CYP450 3A4 inhibitor Non-inhibitor 0.8407 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5121 Ames test Non AMES toxic 0.6556 Carcinogenicity Non-carcinogens 0.8972 Biodegradation Not ready biodegradable 0.9956 Rat acute toxicity 2.6276 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5771 hERG inhibition (predictor II) Inhibitor 0.8651
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of b...
- Gene Name
- REN
- Uniprot ID
- P00797
- Uniprot Name
- Renin
- Molecular Weight
- 45057.125 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 21:28 / Updated at June 12, 2020 16:52