RU84687
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Identification
- Generic Name
- RU84687
- DrugBank Accession Number
- DB01678
- Background
RU84687 is a subnanomolar and Src SH2 selective binder.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProto-oncogene tyrosine-protein kinase Src Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- 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
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
- Affected organisms
- Humans and other mammals
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[C@@H](CC1=CC=C(OP(O)(O)=O)C(C=O)=C1)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287544
- PubChem Substance
- 46507550
- ChemSpider
- 4449899
- BindingDB
- 14691
- ChEMBL
- CHEMBL78455
- ZINC
- ZINC000003979519
- PDBe Ligand
- 687
- PDB Entries
- 1o45
Clinical Trials
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
Property Value Source Water Solubility 0.000744 mg/mL ALOGPS logP 2.34 ALOGPS logP 2.62 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 1.75 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 162.34 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 160.05 m3·mol-1 Chemaxon Polarizability 61.86 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7766 Blood Brain Barrier + 0.5323 Caco-2 permeable - 0.6651 P-glycoprotein substrate Substrate 0.8973 P-glycoprotein inhibitor I Non-inhibitor 0.5667 P-glycoprotein inhibitor II Non-inhibitor 0.8284 Renal organic cation transporter Non-inhibitor 0.859 CYP450 2C9 substrate Non-substrate 0.6555 CYP450 2D6 substrate Non-substrate 0.7884 CYP450 3A4 substrate Substrate 0.572 CYP450 1A2 substrate Non-inhibitor 0.8452 CYP450 2C9 inhibitor Non-inhibitor 0.7337 CYP450 2D6 inhibitor Non-inhibitor 0.8567 CYP450 2C19 inhibitor Non-inhibitor 0.6913 CYP450 3A4 inhibitor Inhibitor 0.6037 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9071 Ames test Non AMES toxic 0.6465 Carcinogenicity Non-carcinogens 0.8358 Biodegradation Not ready biodegradable 0.9389 Rat acute toxicity 2.6191 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8258 hERG inhibition (predictor II) Inhibitor 0.8417
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.83372 predictedDeepCCS 1.0 (2019) [M+H]+ 222.65862 predictedDeepCCS 1.0 (2019) [M+Na]+ 228.26442 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51