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

ID: ALA5203976

Chembl Id: CHEMBL5203976

PubChem CID: 952760

Max Phase: Preclinical

Molecular Formula: C16H14N2O4S

Molecular Weight: 330.37

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1

Standard InChI:  InChI=1S/C16H14N2O4S/c1-20-12-4-2-3-11(8-12)17-16(23)18-15(19)10-5-6-13-14(7-10)22-9-21-13/h2-8H,9H2,1H3,(H2,17,18,19,23)

Standard InChI Key:  AFFDQFFPJMWKDX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203976

   N-[(3-methoxyphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

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: 330.37

Molecular Weight (Monoisotopic): 330.0674

AlogP: 2.55

#Rotatable Bonds: 3

Polar Surface Area: 68.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.11

CX Basic pKa: ┄

CX LogP: 3.08

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -1.64

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