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N-(Cyclopropanesulfonyl)-1-(3-fluorophenyl)-3-methyl-1H-indole-5-carboxamide ID: ALA5286829
Chembl Id: CHEMBL5286829
Max Phase: Preclinical
Molecular Formula: C19H17FN2O3S
Molecular Weight: 372.42
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
Standard InChI: InChI=1S/C19H17FN2O3S/c1-12-11-22(15-4-2-3-14(20)10-15)18-8-5-13(9-17(12)18)19(23)21-26(24,25)16-6-7-16/h2-5,8-11,16H,6-7H2,1H3,(H,21,23)
Standard InChI Key: LLHOCWOJQNGDRO-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: 372.42Molecular Weight (Monoisotopic): 372.0944AlogP: 3.30#Rotatable Bonds: 4Polar Surface Area: 68.17Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.07CX Basic pKa: ┄CX LogP: 3.71CX LogD: 2.77Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.76Np Likeness Score: -1.56
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 ]
