N-((4-sulfamoylphenethyl)carbamothioyl)benzo[d][1,3]dioxole-5-carboxamide

ID: ALA5174305

Chembl Id: CHEMBL5174305

PubChem CID: 168278023

Max Phase: Preclinical

Molecular Formula: C17H17N3O5S2

Molecular Weight: 407.47

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1

Standard InChI:  InChI=1S/C17H17N3O5S2/c18-27(22,23)13-4-1-11(2-5-13)7-8-19-17(26)20-16(21)12-3-6-14-15(9-12)25-10-24-14/h1-6,9H,7-8,10H2,(H2,18,22,23)(H2,19,20,21,26)

Standard InChI Key:  HBOIMROWLLXYOH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174305

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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: 407.47

Molecular Weight (Monoisotopic): 407.0610

AlogP: 0.91

#Rotatable Bonds: 5

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: 10.21

CX Basic pKa: ┄

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.49

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