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3-[2-hydroxy-4-({[4-({[2-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]acetyl}amino)phenyl]propanoic acid ID: ALA3220777
Chembl Id: CHEMBL3220777
PubChem CID: 90667324
Max Phase: Preclinical
Molecular Formula: C25H22F3N3O5
Molecular Weight: 501.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CCc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1O
Standard InChI: InChI=1S/C25H22F3N3O5/c26-25(27,28)19-3-1-2-4-20(19)31-24(36)30-17-9-5-15(6-10-17)13-22(33)29-18-11-7-16(21(32)14-18)8-12-23(34)35/h1-7,9-11,14,32H,8,12-13H2,(H,29,33)(H,34,35)(H2,30,31,36)
Standard InChI Key: ZWDOPJIDJVZVNR-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 501.46Molecular Weight (Monoisotopic): 501.1512AlogP: 5.25#Rotatable Bonds: 8Polar Surface Area: 127.76Molecular Species: ACIDHBA: 4HBD: 5#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 5#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.78CX Basic pKa: ┄CX LogP: 4.85CX LogD: 1.57Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.29Np Likeness Score: -1.18
References 1. Gerard E, Meulle A, Feron O, Marchand-Brynaert J. (2012) Diaryl ureaLDV peptidomimetics as 41integrin antagonists: synthesis, adhesion inhibition and toxicity evaluation on CCRF-CEM cell line, 3 (2): [10.1039/C1MD00229E ]