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

ID: ALA5205239

Chembl Id: CHEMBL5205239

PubChem CID: 168297343

Max Phase: Preclinical

Molecular Formula: C14H10ClN3O3S

Molecular Weight: 335.77

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1cccnc1Cl)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C14H10ClN3O3S/c15-12-9(2-1-5-16-12)17-14(22)18-13(19)8-3-4-10-11(6-8)21-7-20-10/h1-6H,7H2,(H2,17,18,19,22)

Standard InChI Key:  DYJDDJVVVMHYEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205239

   ---

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: 335.77

Molecular Weight (Monoisotopic): 335.0131

AlogP: 2.59

#Rotatable Bonds: 2

Polar Surface Area: 72.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.94

CX Basic pKa: 0.67

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -1.95

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