N-(quinolin-8-ylcarbamothioyl)benzo[d][1,3]dioxole-5-carboxamide

ID: ALA5178892

Chembl Id: CHEMBL5178892

PubChem CID: 168277422

Max Phase: Preclinical

Molecular Formula: C18H13N3O3S

Molecular Weight: 351.39

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1cccc2cccnc12)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C18H13N3O3S/c22-17(12-6-7-14-15(9-12)24-10-23-14)21-18(25)20-13-5-1-3-11-4-2-8-19-16(11)13/h1-9H,10H2,(H2,20,21,22,25)

Standard InChI Key:  RCRQGABLIRBSJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178892

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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: 351.39

Molecular Weight (Monoisotopic): 351.0678

AlogP: 3.09

#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: 10.08

CX Basic pKa: 3.45

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -1.66

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