ID: ALA5269981

Max Phase: Preclinical

Molecular Formula: C17H15ClN2O3S

Molecular Weight: 362.84

Associated Items:

Representations

Canonical SMILES:  Cc1cn(-c2cccc(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12

Standard InChI:  InChI=1S/C17H15ClN2O3S/c1-11-10-20(14-5-3-4-13(18)9-14)16-7-6-12(8-15(11)16)17(21)19-24(2,22)23/h3-10H,1-2H3,(H,19,21)

Standard InChI Key:  CXSICEXKLUHLDZ-UHFFFAOYSA-N

Associated Targets(Human)

Sodium channel protein type 9 subunit alpha/beta-1/beta-2 47 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Sodium channel protein type 1 subunit alpha/beta-1/beta-2 42 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Sodium channel protein type 5 subunit alpha/beta-1/beta-2 42 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HERG 29587 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 362.84Molecular Weight (Monoisotopic): 362.0492AlogP: 3.28#Rotatable Bonds: 3
Polar Surface Area: 68.17Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.13CX Basic pKa: CX LogP: 3.41CX LogD: 2.46
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.78Np Likeness Score: -1.46

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