N-((3-bromo-5-(trifluoromethyl)phenyl)carbamothioyl)benzo[d][1,3]dioxole-5-carboxamide

ID: ALA5172890

Chembl Id: CHEMBL5172890

PubChem CID: 168272921

Max Phase: Preclinical

Molecular Formula: C16H10BrF3N2O3S

Molecular Weight: 447.23

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1cc(Br)cc(C(F)(F)F)c1)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C16H10BrF3N2O3S/c17-10-4-9(16(18,19)20)5-11(6-10)21-15(26)22-14(23)8-1-2-12-13(3-8)25-7-24-12/h1-6H,7H2,(H2,21,22,23,26)

Standard InChI Key:  PEIZZQHVKWDXRU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172890

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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: 447.23

Molecular Weight (Monoisotopic): 445.9548

AlogP: 4.32

#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: 9.95

CX Basic pKa: ┄

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.74

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