Identification
NameRU83876
Accession NumberDB02336  (EXPT00328)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 643.5611
Monoisotopic: 643.184852757
Chemical FormulaC30H35N3O9P2
InChI KeyWCMLXBUNHNAMNH-UIOOFZCWSA-N
InChI
InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1
IUPAC Name
(2S)-3-(3,4-diphosphonophenyl)-2-[(1-hydroxyethylidene)amino]-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]propanimidic acid
SMILES
[H][C@@](CC1=CC(=C(C=C1)P(O)(O)=O)P(O)(O)=O)(N=C(C)O)C(O)=N[C@@]1([H])CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Proto-oncogene tyrosine-protein kinase SrcProteinunknownNot AvailableHumanP12931 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0116 mg/mLALOGPS
logP1.57ALOGPS
logP1.86ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)1.65ChemAxon
pKa (Strongest Basic)1.16ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area200.55 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity164.04 m3·mol-1ChemAxon
Polarizability62.39 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.915
Blood Brain Barrier-0.5433
Caco-2 permeable-0.6684
P-glycoprotein substrateSubstrate0.884
P-glycoprotein inhibitor IInhibitor0.5087
P-glycoprotein inhibitor IINon-inhibitor0.9334
Renal organic cation transporterNon-inhibitor0.8714
CYP450 2C9 substrateNon-substrate0.6027
CYP450 2D6 substrateNon-substrate0.7824
CYP450 3A4 substrateSubstrate0.5496
CYP450 1A2 substrateNon-inhibitor0.886
CYP450 2C9 inhibitorNon-inhibitor0.7416
CYP450 2D6 inhibitorNon-inhibitor0.8761
CYP450 2C19 inhibitorNon-inhibitor0.6876
CYP450 3A4 inhibitorInhibitor0.6432
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9511
Ames testNon AMES toxic0.6643
CarcinogenicityNon-carcinogens0.8593
BiodegradationNot ready biodegradable0.9507
Rat acute toxicity2.5414 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8907
hERG inhibition (predictor II)Inhibitor0.7861
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentDipeptides
Alternative ParentsPhenylalanine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Biphenyls and derivatives / Amphetamines and derivatives / Caprolactams / Azepanes / Fatty amides / Tertiary carboxylic acid amides / Acetamides
SubstituentsAlpha-dipeptide / Phenylalanine or derivatives / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Biphenyl / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / Amphetamine or derivatives / Caprolactam / Azepane
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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 receptors, receptor protein tyrosine kinases, G protein-coupled receptors as well as cytokine receptors. Participates in signaling pathways that control a diverse spectrum of biological activities including...
Gene Name:
SRC
Uniprot ID:
P12931
Molecular Weight:
59834.295 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. 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. [PubMed:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on July 18, 2017 17:08