Identification

Name
RU85053
Accession Number
DB03712  (EXPT00326)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 585.6469
Monoisotopic: 585.247500489
Chemical Formula
C33H35N3O7
InChI Key
CEKLBQMULVLLTD-VMPREFPWSA-N
InChI
InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29-/m0/s1
IUPAC Name
2-(carboxymethyl)-5-[(2S)-2-[(1-hydroxyethylidene)amino]-2-{[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-C-hydroxycarbonimidoyl}ethyl]benzoic acid
SMILES
[H][[email protected]@](CC1=CC(C(O)=O)=C(CC(O)=O)C=C1)(N=C(C)O)C(O)=N[[email protected]@]1([H])CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447524
PubChem Substance
46505930
ChemSpider
394587
BindingDB
14694
ChEMBL
CHEMBL432359
HET
853
PDB Entries
1o48

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0031 mg/mLALOGPS
logP2.41ALOGPS
logP4.59ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)1.78ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area160.09 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity160.22 m3·mol-1ChemAxon
Polarizability61.66 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5
Blood Brain Barrier-0.8917
Caco-2 permeable-0.7471
P-glycoprotein substrateSubstrate0.8744
P-glycoprotein inhibitor INon-inhibitor0.5356
P-glycoprotein inhibitor IINon-inhibitor0.8722
Renal organic cation transporterNon-inhibitor0.8545
CYP450 2C9 substrateNon-substrate0.7014
CYP450 2D6 substrateNon-substrate0.8189
CYP450 3A4 substrateSubstrate0.5789
CYP450 1A2 substrateNon-inhibitor0.9559
CYP450 2C9 inhibitorNon-inhibitor0.7755
CYP450 2D6 inhibitorNon-inhibitor0.9256
CYP450 2C19 inhibitorNon-inhibitor0.6936
CYP450 3A4 inhibitorInhibitor0.5377
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9697
Ames testNon AMES toxic0.9271
CarcinogenicityNon-carcinogens0.9468
BiodegradationNot ready biodegradable0.9479
Rat acute toxicity2.3451 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9665
hERG inhibition (predictor II)Inhibitor0.6976
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Phenylalanine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Biphenyls and derivatives / Amphetamines and derivatives / Benzoic acids / Benzoyl derivatives / Caprolactams / Azepanes / Fatty amides
show 11 more
Substituents
Alpha-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 / Benzoic acid or derivatives / Benzoic acid
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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 recept...
Gene Name
SRC
Uniprot ID
P12931
Uniprot Name
Proto-oncogene tyrosine-protein kinase Src
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 December 01, 2017 15:17