Identification

Name
RU83876
Accession Number
DB02336  (EXPT00328)
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: 643.5611
Monoisotopic: 643.184852757
Chemical Formula
C30H35N3O9P2
InChI Key
WCMLXBUNHNAMNH-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][[email protected]@](CC1=CC(=C(C=C1)P(O)(O)=O)P(O)(O)=O)(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
447527
PubChem Substance
46506528
ChemSpider
394589
BindingDB
14697
ChEMBL
CHEMBL319516
HET
876
PDB Entries
1o4b

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 Solubility0.0116 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
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 / Caprolactams / Azepanes / Fatty amides / Tertiary carboxylic acid amides / Acetamides
show 9 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 / Caprolactam / Azepane
show 23 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 14:56