Basic information
- CAS
379692-00-9- Standard SMILES
COc1cc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)ccc1NC(=O)Nc1ccccc1C- InChIKey
USEDUTJSKDZBGX-QHCPKHFHSA-N- Molecular formula
- C28H34N4O6
- Average molar mass
- 522.6 g/mol
- Monoisotopic mass
- 522.24783482
Overview
an alpha4beta1 antagonist; structure in first source
Names & identifiers
- Preferred name
- CP-664511
- IUPAC
- 3-[3-[(1S)-1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid
Names & synonyms
CP-664511379692-00-9W1AEF8025F5-Isoxazolepropanoic acid, 3-((1S)-1-(((3-methoxy-4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)acetyl)amino)-3-methylbutyl)-5-Isoxazolepropanoic acid, 3-((1S)-1-((2-(3-methoxy-4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)acetyl)amino)-3-methylbutyl)-RefChem:919133CP664511CP 6645113-(3-(1-(2-(3-methoxy-4-(3-O-tolylureido)phenyl)acetylamino)-3-methylbutyl)isoxazol-5-yl)propionic acidUNII-W1AEF8025FCHEMBL867633-[3-[(1S)-1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid
Show more names
orb1697678SCHEMBL21540444BDBM50104531AKOS040751296T31072Q27292181(S)-3-(3-(1-(2-(3-Methoxy-4-(3-(o-tolyl)ureido)phenyl)acetamido)-3-methylbutyl)isoxazol-5-yl)propanoic acid3-[3-((S)-1-{2-[3-Methoxy-4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-3-methyl-butyl)-isoxazol-5-yl]-propionic acid
Database identifiers
- CAS
379692-00-9- PubChem CID
- 9828124
- ChEMBL
CHEMBL86763- UNII
- W1AEF8025F
- Nikkaji
- J1.607.096C
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 780
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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