N6-Benzyl Adenosine-5'-Diphosphate
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Identification
- Generic Name
- N6-Benzyl Adenosine-5'-Diphosphate
- DrugBank Accession Number
- DB01893
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 517.3237
Monoisotopic: 517.076364941 - Chemical Formula
- C17H21N5O10P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProto-oncogene tyrosine-protein kinase Src 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 purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside diphosphates
- Alternative Parents
- Purine ribonucleoside monophosphates / Pentose phosphates / 6-alkylaminopurines / Glycosylamines / Monosaccharide phosphates / Organic pyrophosphates / Benzylamines / Monoalkyl phosphates / Secondary alkylarylamines / Aminopyrimidines and derivatives show 11 more
- Substituents
- 1,2-diol / 6-alkylaminopurine / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole show 36 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
- MRHGMAGSDAQUFH-LSCFUAHRSA-N
- InChI
- InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1
- IUPAC Name
- [({[(2R,3S,4R,5R)-5-[6-(benzylamino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
- SMILES
- [H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(NCC4=CC=CC=C4)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446795
- PubChem Substance
- 46507276
- ChemSpider
- 394054
- ChEMBL
- CHEMBL1234640
- PDBe Ligand
- NBS
- PDB Entries
- 1ksw
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 2.23 mg/mL ALOGPS logP -0.15 ALOGPS logP -2.7 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 1.77 Chemaxon pKa (Strongest Basic) 4.71 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 218.61 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 115.05 m3·mol-1 Chemaxon Polarizability 46.18 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.854 Blood Brain Barrier + 0.855 Caco-2 permeable - 0.7228 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.7415 P-glycoprotein inhibitor II Non-inhibitor 0.9091 Renal organic cation transporter Non-inhibitor 0.9203 CYP450 2C9 substrate Non-substrate 0.764 CYP450 2D6 substrate Non-substrate 0.8292 CYP450 3A4 substrate Non-substrate 0.526 CYP450 1A2 substrate Non-inhibitor 0.765 CYP450 2C9 inhibitor Non-inhibitor 0.8925 CYP450 2D6 inhibitor Non-inhibitor 0.8286 CYP450 2C19 inhibitor Non-inhibitor 0.8933 CYP450 3A4 inhibitor Non-inhibitor 0.807 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8398 Ames test Non AMES toxic 0.8207 Carcinogenicity Non-carcinogens 0.8727 Biodegradation Not ready biodegradable 0.9836 Rat acute toxicity 3.0027 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9232 hERG inhibition (predictor II) Non-inhibitor 0.5129
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.6916 predictedDeepCCS 1.0 (2019) [M+H]+ 187.08723 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.99977 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sh3/sh2 adaptor activity
- Specific Function
- Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
- Gene Name
- SRC
- Uniprot ID
- P12931
- Uniprot Name
- Proto-oncogene tyrosine-protein kinase Src
- Molecular Weight
- 59834.295 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52