N-((2-methoxyphenyl)carbamothioyl)benzo[d][1,3]dioxole-5-carboxamide

ID: ALA5173949

Chembl Id: CHEMBL5173949

PubChem CID: 953176

Max Phase: Preclinical

Molecular Formula: C16H14N2O4S

Molecular Weight: 330.37

Names and Identifiers

Canonical SMILES:  COc1ccccc1NC(=S)NC(=O)c1ccc2c(c1)OCO2

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

Standard InChI Key:  ZRQMLRZIEVRNSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173949

   N-[(2-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: 11.76

CX Basic pKa: ┄

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -1.51

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