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3-(2,6-difluorophenyl)-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)butanamide ID: ALA4469460
Chembl Id: CHEMBL4469460
PubChem CID: 155533645
Max Phase: Preclinical
Molecular Formula: C19H19F2N3O2
Molecular Weight: 359.38
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)c1c(F)cccc1F
Standard InChI: InChI=1S/C19H19F2N3O2/c1-11(18-13(20)5-4-6-14(18)21)9-17(25)22-12-7-8-15-16(10-12)24(3)19(26)23(15)2/h4-8,10-11H,9H2,1-3H3,(H,22,25)
Standard InChI Key: WXPSCWGHLSBRSO-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: 359.38Molecular Weight (Monoisotopic): 359.1445AlogP: 3.29#Rotatable Bonds: 4Polar Surface Area: 56.03Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.96CX Basic pKa: ┄CX LogP: 3.32CX LogD: 3.32Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.78Np Likeness Score: -1.45
References 1. Stazi G, Battistelli C, Piano V, Mazzone R, Marrocco B, Marchese S, Louie SM, Zwergel C, Antonini L, Patsilinakos A, Ragno R, Viviano M, Sbardella G, Ciogli A, Fabrizi G, Cirilli R, Strippoli R, Marchetti A, Tripodi M, Nomura DK, Mattevi A, Mai A, Valente S.. (2019) Development of alkyl glycerone phosphate synthase inhibitors: Structure-activity relationship and effects on ether lipids and epithelial-mesenchymal transition in cancer cells., 163 [PMID:30576903 ] [10.1016/j.ejmech.2018.11.050 ]