N-((3-sulfamoylphenyl)carbamothioyl)benzo[d][1,3]dioxole-5-carboxamide

ID: ALA5194724

Chembl Id: CHEMBL5194724

PubChem CID: 168288879

Max Phase: Preclinical

Molecular Formula: C15H13N3O5S2

Molecular Weight: 379.42

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1

Standard InChI:  InChI=1S/C15H13N3O5S2/c16-25(20,21)11-3-1-2-10(7-11)17-15(24)18-14(19)9-4-5-12-13(6-9)23-8-22-12/h1-7H,8H2,(H2,16,20,21)(H2,17,18,19,24)

Standard InChI Key:  KDHCYLDWEYOHEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194724

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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

Calculated Properties

Molecular Weight: 379.42

Molecular Weight (Monoisotopic): 379.0297

AlogP: 1.19

#Rotatable Bonds: 3

Polar Surface Area: 119.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.74

CX Basic pKa: ┄

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -2.01

References

1. Mahmood A, Villinger A, Iqbal J..  (2022)  Therapeutic potentials and structure-activity relationship of 1,3-benzodioxole N-carbamothioyl carboxamide derivatives as selective and potent antagonists of P2X4 and P2X7 receptors.,  238  [PMID:35660250] [10.1016/j.ejmech.2022.114491]

Source

Source(1):

• Scientific Literature