N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
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Identification
- Generic Name
- N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
- DrugBank Accession Number
- DB07205
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 417.3541
Monoisotopic: 417.141334659 - Chemical Formula
- C15H24N5O7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine--tRNA ligase, cytoplasmic 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
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- 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 purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside monophosphates
- Alternative Parents
- Pentose phosphates / 6-alkylaminopurines / Glycosylamines / Monosaccharide phosphates / Monoalkyl phosphates / Secondary alkylarylamines / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds show 8 more
- Substituents
- 1,2-diol / 6-alkylaminopurine / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole show 31 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GZJXCRHEMLAMRA-SDBHATRESA-N
- InChI
- InChI=1S/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- [H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=CN=C3NCCC(C)C)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10180201
- PubChem Substance
- 99443676
- ChemSpider
- 8355704
- ZINC
- ZINC000034390682
- PDBe Ligand
- 6IA
- PDB Entries
- 2dlc / 2lbq / 2lbr / 3epl / 4kxm / 5iqr / 5lzb / 5lzc / 5lzd / 5lze … show 4 more
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 1.74 mg/mL ALOGPS logP -0.09 ALOGPS logP -2.6 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 1.23 Chemaxon pKa (Strongest Basic) 3.75 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 172.08 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 97.98 m3·mol-1 Chemaxon Polarizability 40.35 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6651 Blood Brain Barrier - 0.5746 Caco-2 permeable - 0.6933 P-glycoprotein substrate Substrate 0.7351 P-glycoprotein inhibitor I Non-inhibitor 0.7633 P-glycoprotein inhibitor II Non-inhibitor 0.9816 Renal organic cation transporter Non-inhibitor 0.9344 CYP450 2C9 substrate Non-substrate 0.7637 CYP450 2D6 substrate Non-substrate 0.7953 CYP450 3A4 substrate Substrate 0.5878 CYP450 1A2 substrate Non-inhibitor 0.7529 CYP450 2C9 inhibitor Non-inhibitor 0.8563 CYP450 2D6 inhibitor Non-inhibitor 0.7768 CYP450 2C19 inhibitor Non-inhibitor 0.8382 CYP450 3A4 inhibitor Non-inhibitor 0.863 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8907 Ames test Non AMES toxic 0.701 Carcinogenicity Non-carcinogens 0.8847 Biodegradation Not ready biodegradable 0.9747 Rat acute toxicity 2.4136 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9347 hERG inhibition (predictor II) Non-inhibitor 0.7655
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0002900000-e6f415442e56a1ba0978 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-3000900000-42cf6b581d738a523646 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-cf5100d370b03550ae4b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0aor-2173900000-a472faca04a07005c645 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9001100000-a17da1d7b46641c8c5ac Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0291000000-182509e8b6cb4efcb25f 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]- 179.17026 predictedDeepCCS 1.0 (2019) [M+H]+ 181.56581 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.47833 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine--tRNA ligase, cytoplasmic
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tyrosine--tRNA ligase that catalyzes the attachment of tyrosine to tRNA(Tyr) in a two-step reaction: tyrosine is first activated by ATP to form Tyr-AMP and then transferred to the acceptor end of tRNA(Tyr) (Probable) (PubMed:25533949). Also acts as a positive regulator of poly-ADP-ribosylation in the nucleus, independently of its tyrosine--tRNA ligase activity (PubMed:25533949). Activity is switched upon resveratrol-binding: resveratrol strongly inhibits the tyrosine--tRNA ligase activity and promotes relocalization to the nucleus, where YARS1 specifically stimulates the poly-ADP-ribosyltransferase activity of PARP1 (PubMed:25533949)
- Specific Function
- ATP binding
- Gene Name
- YARS1
- Uniprot ID
- P54577
- Uniprot Name
- Tyrosine--tRNA ligase, cytoplasmic
- Molecular Weight
- 59143.025 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 21:19 / Updated at June 12, 2020 16:52