Identification

Name
RU84687
Accession Number
DB01678
Description

RU84687 is a subnanomolar and Src SH2 selective binder.

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 607.5907
Monoisotopic: 607.208351591
Chemical Formula
C31H34N3O8P
Synonyms
  • N-acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-O-phosphonotyrosinamide
External IDs
  • RU84687

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot AvailableHumans
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
Adverse Effects
Learn about our commercial Adverse Effects data.
Learn More
Toxicity
Not Available
Affected organisms
  • Humans and other mammals
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Phenyl phosphates / Amphetamines and derivatives / Phenoxy compounds / Benzaldehydes / Benzoyl derivatives / Caprolactams
show 9 more
Substituents
Acetamide / Aldehyde / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Aryl phosphate / Aryl phosphomonoester / Aryl-aldehyde
show 29 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SAFPHFWYRLLBFO-NSOVKSMOSA-N
InChI
InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1
IUPAC Name
{4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-formylphenoxy}phosphonic acid
SMILES
CC(=O)N[[email protected]@H](CC1=CC=C(OP(O)(O)=O)C(C=O)=C1)C(=O)N[[email protected]]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

References

General References
Not Available
PubChem Compound
5287544
PubChem Substance
46507550
ChemSpider
4449899
BindingDB
14691
ChEMBL
CHEMBL78455
ZINC
ZINC000003979519
PDBe Ligand
687
PDB Entries
1o45

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.000744 mg/mLALOGPS
logP2.34ALOGPS
logP2.62ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)1.75ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area162.34 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity160.05 m3·mol-1ChemAxon
Polarizability61.86 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7766
Blood Brain Barrier+0.5323
Caco-2 permeable-0.6651
P-glycoprotein substrateSubstrate0.8973
P-glycoprotein inhibitor INon-inhibitor0.5667
P-glycoprotein inhibitor IINon-inhibitor0.8284
Renal organic cation transporterNon-inhibitor0.859
CYP450 2C9 substrateNon-substrate0.6555
CYP450 2D6 substrateNon-substrate0.7884
CYP450 3A4 substrateSubstrate0.572
CYP450 1A2 substrateNon-inhibitor0.8452
CYP450 2C9 inhibitorNon-inhibitor0.7337
CYP450 2D6 inhibitorNon-inhibitor0.8567
CYP450 2C19 inhibitorNon-inhibitor0.6913
CYP450 3A4 inhibitorInhibitor0.6037
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9071
Ames testNon AMES toxic0.6465
CarcinogenicityNon-carcinogens0.8358
BiodegradationNot ready biodegradable0.9389
Rat acute toxicity2.6191 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8258
hERG inhibition (predictor II)Inhibitor0.8417
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

Targets

Kind
Protein
Organism
Humans
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. 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 12, 2020 10:51

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates