ID: ALA4641238

Max Phase: Preclinical

Molecular Formula: C18H19F2N5O3S2

Molecular Weight: 455.51

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1

Standard InChI:  InChI=1S/C18H19F2N5O3S2/c1-10-22-18(29-23-10)24-30(26,27)17-9-12(19)16(8-13(17)20)28-15-5-3-4-11(15)14-6-7-21-25(14)2/h6-9,11,15H,3-5H2,1-2H3,(H,22,23,24)/t11-,15+/m1/s1

Standard InChI Key:  WGLIKNZYPIHIIX-ABAIWWIYSA-N

Associated Targets(Human)

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

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

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HERG 29587 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2C9 32119 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 3A4 53859 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: UnknownTopical: 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: 455.51Molecular Weight (Monoisotopic): 455.0897AlogP: 3.37#Rotatable Bonds: 6
Polar Surface Area: 99.00Molecular Species: ACIDHBA: 8HBD: 1
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.35CX Basic pKa: 2.46CX LogP: 2.97CX LogD: 2.17
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.61Np Likeness Score: -1.57

References

1. Shinozuka T, Kobayashi H, Suzuki S, Tanaka K, Karanjule N, Hayashi N, Tsuda T, Tokumaru E, Inoue M, Ueda K, Kimoto H, Domon Y, Takahashi S, Kubota K, Yokoyama T, Shimizugawa A, Koishi R, Fujiwara C, Asano D, Sakakura T, Takasuna K, Abe Y, Watanabe T, Kitano Y..  (2020)  Discovery of DS-1971a, a Potent, Selective NaV1.7 Inhibitor.,  63  (18): [PMID:32392056] [10.1021/acs.jmedchem.0c00259]

Source