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4'-((N-(4-(Trifluoromethoxy)phenyl)pentanamido)methyl)-[1,1'-biphenyl]-2-carboxylic Acid ID: ALA4791898
Chembl Id: CHEMBL4791898
PubChem CID: 162671662
Max Phase: Preclinical
Molecular Formula: C26H24F3NO4
Molecular Weight: 471.48
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1
Standard InChI: InChI=1S/C26H24F3NO4/c1-2-3-8-24(31)30(20-13-15-21(16-14-20)34-26(27,28)29)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(32)33/h4-7,9-16H,2-3,8,17H2,1H3,(H,32,33)
Standard InChI Key: OQRUXAOUDIETSO-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 471.48Molecular Weight (Monoisotopic): 471.1657AlogP: 6.67#Rotatable Bonds: 9Polar Surface Area: 66.84Molecular Species: ACIDHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.68CX Basic pKa: ┄CX LogP: 7.13CX LogD: 3.81Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.38Np Likeness Score: -1.07
References 1. Hernandez-Olmos V,Heering J,Planz V,Liu T,Kaps A,Rajkumar R,Gramzow M,Kaiser A,Schubert-Zsilavecz M,Parnham MJ,Windbergs M,Steinhilber D,Proschak E. (2020) First Structure-Activity Relationship Study of Potent BLT2 Agonists as Potential Wound-Healing Promoters., 63 (20): [PMID:32946232 ] [10.1021/acs.jmedchem.0c00588 ]