N-((4-bromo-2-methylphenyl)carbamothioyl)benzo[d][1,3]dioxole-5-carboxamide

ID: ALA5191639

Chembl Id: CHEMBL5191639

PubChem CID: 3931883

Max Phase: Preclinical

Molecular Formula: C16H13BrN2O3S

Molecular Weight: 393.26

Names and Identifiers

Canonical SMILES:  Cc1cc(Br)ccc1NC(=S)NC(=O)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C16H13BrN2O3S/c1-9-6-11(17)3-4-12(9)18-16(23)19-15(20)10-2-5-13-14(7-10)22-8-21-13/h2-7H,8H2,1H3,(H2,18,19,20,23)

Standard InChI Key:  PTWGQUCEWJMMLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191639

   N-[(4-bromo-2-methylphenyl)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: 393.26

Molecular Weight (Monoisotopic): 391.9830

AlogP: 3.61

#Rotatable Bonds: 2

Polar Surface Area: 59.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.17

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 4.51

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.81

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