RU83876
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Identification
- Generic Name
- RU83876
- DrugBank Accession Number
- DB02336
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 643.5611
Monoisotopic: 643.184852757 - Chemical Formula
- C30H35N3O9P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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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 / Amphetamines and derivatives / Caprolactams / Azepanes / Fatty amides / Tertiary carboxylic acid amides / Acetamides show 9 more
- Substituents
- Acetamide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Azepane / Benzenoid / Biphenyl show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
- {4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenyl}phosphonic acid
- SMILES
- CC(=O)N[C@@H](CC1=CC(=C(C=C1)P(O)(O)=O)P(O)(O)=O)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
- 447527
- PubChem Substance
- 46506528
- ChemSpider
- 394589
- BindingDB
- 14697
- ChEMBL
- CHEMBL319516
- ZINC
- ZINC000026739713
- PDBe Ligand
- 876
- PDB Entries
- 1o4b
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 0.00677 mg/mL ALOGPS logP 1.26 ALOGPS logP 0.77 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 1.27 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 193.57 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 162.99 m3·mol-1 Chemaxon Polarizability 62.48 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 - 0.915 Blood Brain Barrier - 0.5433 Caco-2 permeable - 0.6684 P-glycoprotein substrate Substrate 0.884 P-glycoprotein inhibitor I Inhibitor 0.5087 P-glycoprotein inhibitor II Non-inhibitor 0.9334 Renal organic cation transporter Non-inhibitor 0.8714 CYP450 2C9 substrate Non-substrate 0.6027 CYP450 2D6 substrate Non-substrate 0.7824 CYP450 3A4 substrate Substrate 0.5496 CYP450 1A2 substrate Non-inhibitor 0.886 CYP450 2C9 inhibitor Non-inhibitor 0.7416 CYP450 2D6 inhibitor Non-inhibitor 0.8761 CYP450 2C19 inhibitor Non-inhibitor 0.6876 CYP450 3A4 inhibitor Inhibitor 0.6432 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9511 Ames test Non AMES toxic 0.6643 Carcinogenicity Non-carcinogens 0.8593 Biodegradation Not ready biodegradable 0.9507 Rat acute toxicity 2.5414 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8907 hERG inhibition (predictor II) Inhibitor 0.7861
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 227.32399 predictedDeepCCS 1.0 (2019) [M+H]+ 229.14888 predictedDeepCCS 1.0 (2019) [M+Na]+ 234.91283 predictedDeepCCS 1.0 (2019)
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 July 02, 2020 13:15