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N-(Cyclopropanesulfonyl)-6-fluoro-3-methyl-1-[5-(trifluoromethyl)pyridin-3-yl]-1H-indole-5-carboxamide ID: ALA5284082
Chembl Id: CHEMBL5284082
Max Phase: Preclinical
Molecular Formula: C19H15F4N3O3S
Molecular Weight: 441.41
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
Standard InChI: InChI=1S/C19H15F4N3O3S/c1-10-9-26(12-4-11(7-24-8-12)19(21,22)23)17-6-16(20)15(5-14(10)17)18(27)25-30(28,29)13-2-3-13/h4-9,13H,2-3H2,1H3,(H,25,27)
Standard InChI Key: AQAQROFTSRFYID-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 441.41Molecular Weight (Monoisotopic): 441.0770AlogP: 3.71#Rotatable Bonds: 4Polar Surface Area: 81.06Molecular Species: ACIDHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.74CX Basic pKa: 4.37CX LogP: 2.77CX LogD: 2.43Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.63Np Likeness Score: -1.47
References 1. Karanjule N, Hayashi N, Suzuki S, Tsuda T, Tokumaru E, Tanaka K, Kimoto H, Domon Y, Takahashi S, Kubota K, Kitano Y, Yokoyama T, Koishi R, Fujiwara C, Inaba S, Asano D, Sakakura T, Takasuna K, Shinozuka T.. (2023) N -Aryl Indoles as a Novel Class of Potent NaV 1.7 Inhibitors., 14 (6): [PMID:37312847 ] [10.1021/acsmedchemlett.3c00079 ]
