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4-((2-((5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl)methoxy)-2-methylpropanamido)methyl)benzoic acid ID: ALA5269710
Chembl Id: CHEMBL5269710
Max Phase: Preclinical
Molecular Formula: C29H26Cl3N3O4
Molecular Weight: 586.90
Associated Items:
Names and Identifiers Canonical SMILES: Cc1c(COC(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C29H26Cl3N3O4/c1-17-24(16-39-29(2,3)28(38)33-15-18-4-6-20(7-5-18)27(36)37)34-35(25-13-12-22(31)14-23(25)32)26(17)19-8-10-21(30)11-9-19/h4-14H,15-16H2,1-3H3,(H,33,38)(H,36,37)
Standard InChI Key: CTJSGOVQEXDBFJ-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 586.90Molecular Weight (Monoisotopic): 585.0989AlogP: 7.12#Rotatable Bonds: 9Polar Surface Area: 93.45Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 4.07CX Basic pKa: 0.76CX LogP: 7.19CX LogD: 4.07Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.22Np Likeness Score: -0.99
References 1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B.. (2021) Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development., 222 [PMID:34126459 ] [10.1016/j.ejmech.2021.113574 ]