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N-(Cyclopropanesulfonyl)-3-methyl-1-(pyridin-3-yl)-1H-indole-5-carboxamide
ID: ALA5276509
Chembl Id: CHEMBL5276509
Max Phase: Preclinical
Molecular Formula: C18H17N3O3S
Molecular Weight: 355.42
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cn(-c2cccnc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
Standard InChI: InChI=1S/C18H17N3O3S/c1-12-11-21(14-3-2-8-19-10-14)17-7-4-13(9-16(12)17)18(22)20-25(23,24)15-5-6-15/h2-4,7-11,15H,5-6H2,1H3,(H,20,22)
Standard InChI Key: IHMGTYYJCNIRFM-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Calculated Properties
Molecular Weight: 355.42 | Molecular Weight (Monoisotopic): 355.0991 | AlogP: 2.56 | #Rotatable Bonds: 4 |
Polar Surface Area: 81.06 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 4.04 | CX Basic pKa: 5.25 | CX LogP: 1.32 | CX LogD: 1.41 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.38 |
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 NaV1.7 Inhibitors., 14 (6): [PMID:37312847] [10.1021/acsmedchemlett.3c00079] |