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)

ITGB1 Tclin Integrin alpha-4/beta-1 (2269 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 501.46Molecular Weight (Monoisotopic): 501.1512AlogP: 5.25#Rotatable Bonds: 8
Polar Surface Area: 127.76Molecular Species: ACIDHBA: 4HBD: 5
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.78CX Basic pKa: CX LogP: 4.85CX LogD: 1.57
Aromatic 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,  (2): [10.1039/C1MD00229E]

Source