Identification
NameRU90395
Accession NumberDB02432  (EXPT00339)
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: 661.6734
Monoisotopic: 661.24355797
Chemical FormulaC35H36FN3O9
InChI KeyRLLAUERCSKPFGD-VMPREFPWSA-N
InChI
InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1
IUPAC Name
2-fluoro-2-{4-[(2S)-2-[(1-hydroxyethylidene)amino]-2-{[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-C-hydroxycarbonimidoyl}ethyl]-2-(methoxycarbonyl)phenyl}propanedioic acid
SMILES
[H][C@@](CC1=CC(C(=O)OC)=C(C=C1)C(F)(C(O)=O)C(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 Solubility0.00127 mg/mLALOGPS
logP3.15ALOGPS
logP4.83ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)2.28ChemAxon
pKa (Strongest Basic)1.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area186.39 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity170.84 m3·mol-1ChemAxon
Polarizability66.49 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6939
Blood Brain Barrier-0.8525
Caco-2 permeable-0.685
P-glycoprotein substrateSubstrate0.919
P-glycoprotein inhibitor IInhibitor0.5701
P-glycoprotein inhibitor IIInhibitor0.6194
Renal organic cation transporterNon-inhibitor0.8772
CYP450 2C9 substrateNon-substrate0.7635
CYP450 2D6 substrateNon-substrate0.7957
CYP450 3A4 substrateSubstrate0.6303
CYP450 1A2 substrateNon-inhibitor0.8681
CYP450 2C9 inhibitorNon-inhibitor0.7004
CYP450 2D6 inhibitorNon-inhibitor0.8714
CYP450 2C19 inhibitorNon-inhibitor0.6537
CYP450 3A4 inhibitorNon-inhibitor0.7901
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9407
Ames testNon AMES toxic0.7637
CarcinogenicityNon-carcinogens0.9257
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6625 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9961
hERG inhibition (predictor II)Inhibitor0.8735
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 / Benzoic acid esters / Tricarboxylic acids and derivatives / Benzoyl derivatives / Caprolactams / Azepanes
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 / Benzoate ester / Benzoic acid or derivatives
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 17:09