2-[4-[(Z)-2-Acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid
Identification
- Generic Name
- 2-[4-[(Z)-2-Acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid
- DrugBank Accession Number
- DB03104
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[4-[(Z)-2-Acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid (DB03104)
- Weight
- Average: 567.6316
Monoisotopic: 567.236935803 - Chemical Formula
- C33H33N3O6
- Synonyms
- Not Available
- External IDs
- RU82129
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Peptides
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Biphenyls and derivatives / Cinnamic acid amides / Benzaldehydes / Benzoyl derivatives / Caprolactams / Azepanes / Tertiary carboxylic acid amides / Acetamides show 7 more
- Substituents
- Acetamide / Aldehyde / Alpha peptide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Aromatic heteromonocyclic compound / Aryl-aldehyde / Azacycle / Azepane / Benzaldehyde show 22 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
- NKMPOVPTYDXGEC-MNRBYUMSSA-N
- InChI
- InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1
- IUPAC Name
- 2-{4-[(1Z)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoeth-1-en-1-yl]-2-formylphenyl}acetic acid
- SMILES
- CC(=O)N\C(=C/C1=CC=C(CC(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
- 5287555
- PubChem Substance
- 46504640
- ChemSpider
- 4449905
- BindingDB
- 14698
- ChEMBL
- CHEMBL356002
- ZINC
- ZINC000014880609
- PDBe Ligand
- 821
- PDB Entries
- 1o43
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 0.000515 mg/mL ALOGPS logP 3.73 ALOGPS logP 3.12 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 3.71 Chemaxon pKa (Strongest Basic) -0.78 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 132.88 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 160.08 m3·mol-1 Chemaxon Polarizability 62.12 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 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 + 0.7106 Blood Brain Barrier - 0.9122 Caco-2 permeable - 0.7102 P-glycoprotein substrate Substrate 0.918 P-glycoprotein inhibitor I Inhibitor 0.6042 P-glycoprotein inhibitor II Non-inhibitor 0.9618 Renal organic cation transporter Non-inhibitor 0.8648 CYP450 2C9 substrate Non-substrate 0.6447 CYP450 2D6 substrate Non-substrate 0.8216 CYP450 3A4 substrate Substrate 0.5991 CYP450 1A2 substrate Non-inhibitor 0.9176 CYP450 2C9 inhibitor Non-inhibitor 0.7957 CYP450 2D6 inhibitor Non-inhibitor 0.917 CYP450 2C19 inhibitor Non-inhibitor 0.5685 CYP450 3A4 inhibitor Inhibitor 0.7272 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9573 Ames test Non AMES toxic 0.8725 Carcinogenicity Non-carcinogens 0.951 Biodegradation Not ready biodegradable 0.9315 Rat acute toxicity 2.3759 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9309 hERG inhibition (predictor II) Inhibitor 0.5876
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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
- 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 June 12, 2020 16:52