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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

Alternative Forms

  1. Parent:

    ALA5276509

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Associated Targets(Human)

SCN9A Tclin Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN1A Tclin Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN5A Tclin Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Scn9a Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 355.42Molecular Weight (Monoisotopic): 355.0991AlogP: 2.56#Rotatable Bonds: 4
Polar Surface Area: 81.06Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 4.04CX Basic pKa: 5.25CX LogP: 1.32CX LogD: 1.41
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.78Np 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]

Source