RU90395
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Identification
- Generic Name
- RU90395
- DrugBank Accession Number
- DB02432
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 661.6734
Monoisotopic: 661.24355797 - Chemical Formula
- C35H36FN3O9
- Synonyms
- Not Available
- External IDs
- RU90395
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 / Benzoic acid esters / Tricarboxylic acids and derivatives / Benzoyl derivatives / Caprolactams / Azepanes show 15 more
- Substituents
- Acetamide / Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Alpha-halocarboxylic acid / Alpha-halocarboxylic acid or derivatives / Amphetamine or derivatives / Aromatic heteromonocyclic compound show 33 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
- RLLAUERCSKPFGD-VMPREFPWSA-N
- InChI
- InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1
- IUPAC Name
- 2-{4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-(methoxycarbonyl)phenyl}-2-fluoropropanedioic acid
- SMILES
- COC(=O)C1=C(C=CC(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(CC3=CC=C(C=C3)C3=CC=CC=C3)C2=O)=C1)C(F)(C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447522
- PubChem Substance
- 46506689
- ChemSpider
- 394585
- BindingDB
- 14692
- ChEMBL
- CHEMBL357488
- ZINC
- ZINC000024662085
- PDBe Ligand
- 903
- PDB Entries
- 1o46
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 logP 3.54 Chemaxon pKa (Strongest Acidic) 2.25 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 179.41 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 169.79 m3·mol-1 Chemaxon Polarizability 65.9 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 - 0.6939 Blood Brain Barrier - 0.8525 Caco-2 permeable - 0.685 P-glycoprotein substrate Substrate 0.919 P-glycoprotein inhibitor I Inhibitor 0.5701 P-glycoprotein inhibitor II Inhibitor 0.6194 Renal organic cation transporter Non-inhibitor 0.8772 CYP450 2C9 substrate Non-substrate 0.7635 CYP450 2D6 substrate Non-substrate 0.7957 CYP450 3A4 substrate Substrate 0.6303 CYP450 1A2 substrate Non-inhibitor 0.8681 CYP450 2C9 inhibitor Non-inhibitor 0.7004 CYP450 2D6 inhibitor Non-inhibitor 0.8714 CYP450 2C19 inhibitor Non-inhibitor 0.6537 CYP450 3A4 inhibitor Non-inhibitor 0.7901 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9407 Ames test Non AMES toxic 0.7637 Carcinogenicity Non-carcinogens 0.9257 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6625 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9961 hERG inhibition (predictor II) Inhibitor 0.8735
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 238.5416 predictedDeepCCS 1.0 (2019) [M+H]+ 240.25424 predictedDeepCCS 1.0 (2019) [M+Na]+ 246.35164 predictedDeepCCS 1.0 (2019)
Targets
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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 13:16