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

ID: ALA5190137

Chembl Id: CHEMBL5190137

PubChem CID: 168279463

Max Phase: Preclinical

Molecular Formula: C15H12N2O4S

Molecular Weight: 316.34

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1cccc(O)c1)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C15H12N2O4S/c18-11-3-1-2-10(7-11)16-15(22)17-14(19)9-4-5-12-13(6-9)21-8-20-12/h1-7,18H,8H2,(H2,16,17,19,22)

Standard InChI Key:  CSADTVGKUNTNCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190137

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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: 316.34

Molecular Weight (Monoisotopic): 316.0518

AlogP: 2.25

#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: 9.20

CX Basic pKa: ┄

CX LogP: 2.93

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.28

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