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N-(1-(2-(Dimethylamino)ethylamino)-1-oxo-3-(3'-(trifluoromethyl)biphenyl-4-yl)propan-2-yl)-3-ethoxy-4-methoxybenzamide ID: ALA3358258
Chembl Id: CHEMBL3358258
PubChem CID: 118722745
Max Phase: Preclinical
Molecular Formula: C30H34F3N3O4
Molecular Weight: 557.61
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1OC
Standard InChI: InChI=1S/C30H34F3N3O4/c1-5-40-27-19-23(13-14-26(27)39-4)28(37)35-25(29(38)34-15-16-36(2)3)17-20-9-11-21(12-10-20)22-7-6-8-24(18-22)30(31,32)33/h6-14,18-19,25H,5,15-17H2,1-4H3,(H,34,38)(H,35,37)
Standard InChI Key: VBZLFDDSJUUBFH-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: 557.61Molecular Weight (Monoisotopic): 557.2501AlogP: 4.80#Rotatable Bonds: 12Polar Surface Area: 79.90Molecular Species: BASEHBA: 5HBD: 2#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 8.51CX LogP: 4.75CX LogD: 3.61Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.33Np Likeness Score: -1.05
References 1. Yang B, Lamb ML, Zhang T, Hennessy EJ, Grewal G, Sha L, Zambrowski M, Block MH, Dowling JE, Su N, Wu J, Deegan T, Mikule K, Wang W, Kaspera R, Chuaqui C, Chen H.. (2014) Discovery of potent KIFC1 inhibitors using a method of integrated high-throughput synthesis and screening., 57 (23): [PMID:25458601 ] [10.1021/jm501179r ]