Identification
NameRU82129
Accession NumberDB03104  (EXPT00321)
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: 567.6316
Monoisotopic: 567.236935803
Chemical FormulaC33H33N3O6
InChI KeyNKMPOVPTYDXGEC-MNRBYUMSSA-N
InChI
InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1
IUPAC Name
2-{2-formyl-4-[(1Z)-2-[(1-hydroxyethylidene)amino]-2-{[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl]phenyl}acetic acid
SMILES
[H]\C(=C(\N=C(C)O)C(O)=N[C@@]1([H])CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O)C1=CC(C=O)=C(CC(O)=O)C=C1
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 Solubility0.00137 mg/mLALOGPS
logP3.85ALOGPS
logP4.61ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)2.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.86 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity161.12 m3·mol-1ChemAxon
Polarizability60.08 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7106
Blood Brain Barrier-0.9122
Caco-2 permeable-0.7102
P-glycoprotein substrateSubstrate0.918
P-glycoprotein inhibitor IInhibitor0.6042
P-glycoprotein inhibitor IINon-inhibitor0.9618
Renal organic cation transporterNon-inhibitor0.8648
CYP450 2C9 substrateNon-substrate0.6447
CYP450 2D6 substrateNon-substrate0.8216
CYP450 3A4 substrateSubstrate0.5991
CYP450 1A2 substrateNon-inhibitor0.9176
CYP450 2C9 inhibitorNon-inhibitor0.7957
CYP450 2D6 inhibitorNon-inhibitor0.917
CYP450 2C19 inhibitorNon-inhibitor0.5685
CYP450 3A4 inhibitorInhibitor0.7272
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9573
Ames testNon AMES toxic0.8725
CarcinogenicityNon-carcinogens0.951
BiodegradationNot ready biodegradable0.9315
Rat acute toxicity2.3759 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9309
hERG inhibition (predictor II)Inhibitor0.5876
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 organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative ParentsN-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Biphenyls and derivatives / Cinnamic acid amides / Benzaldehydes / Benzoyl derivatives / Caprolactams / Azepanes / Tertiary carboxylic acid amides / Acetamides
SubstituentsAlpha peptide / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Biphenyl / Cinnamic acid amide / Cinnamic acid or derivatives / Alpha-amino acid or derivatives / Benzaldehyde / Benzoyl / Caprolactam
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 June 11, 2017 20:44