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TCMDC-141587 ID: ALA588564
Chembl Id: CHEMBL588564
Cas Number: 2102672-22-8
PubChem CID: 44536362
Max Phase: Preclinical
Molecular Formula: C16H8ClF6N3O
Molecular Weight: 407.70
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: TCMDC-141587 | TCMDC-141587 | DK419|2102672-22-8|TCMDC-141587|6-chloro-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide|CHEMBL588564|SCHEMBL19064507|SCHEMBL23512180|MWNNIGRGNSXNEA-UHFFFAOYSA-N|GLXC-26427|AKOS040741648|CID 44536362|MS-26998|HY-112799|CS-0065701
Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2nc(C(F)(F)F)[nH]c12
Standard InChI: InChI=1S/C16H8ClF6N3O/c17-8-5-10(12-11(6-8)25-14(26-12)16(21,22)23)13(27)24-9-3-1-7(2-4-9)15(18,19)20/h1-6H,(H,24,27)(H,25,26)
Standard InChI Key: MWNNIGRGNSXNEA-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 407.70Molecular Weight (Monoisotopic): 407.0260AlogP: 5.51#Rotatable Bonds: 2Polar Surface Area: 57.78Molecular Species: NEUTRALHBA: 2HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 8.13CX Basic pKa: 1.67CX LogP: 5.09CX LogD: 5.02Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.55Np Likeness Score: -1.51
References 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427 ] [10.1038/nature09107 ] 2. Wang J, Mook RA, Ren XR, Zhang Q, Jing G, Lu M, Spasojevic I, Lyerly HK, Hsu D, Chen W.. (2018) Identification of DK419, a potent inhibitor of Wnt/β-catenin signaling and colorectal cancer growth., 26 (20): [PMID:30274939 ] [10.1016/j.bmc.2018.09.016 ]