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

ID: ALA5184613

Chembl Id: CHEMBL5184613

PubChem CID: 4211882

Max Phase: Preclinical

Molecular Formula: C15H10Cl2N2O4S

Molecular Weight: 385.23

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C15H10Cl2N2O4S/c16-9-4-8(5-10(17)13(9)20)18-15(24)19-14(21)7-1-2-11-12(3-7)23-6-22-11/h1-5,20H,6H2,(H2,18,19,21,24)

Standard InChI Key:  CJAJOVQFKNMCSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5184613

   N-[(3,5-dichloro-4-hydroxyphenyl)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: 385.23

Molecular Weight (Monoisotopic): 383.9738

AlogP: 3.55

#Rotatable Bonds: 2

Polar Surface Area: 79.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.55

CX Basic pKa: ┄

CX LogP: 4.14

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -1.39

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