N-((2-bromo-4-isopropylphenyl)carbamothioyl)benzo[d][1,3]dioxole-5-carboxamide

ID: ALA5206892

Chembl Id: CHEMBL5206892

PubChem CID: 168295430

Max Phase: Preclinical

Molecular Formula: C18H17BrN2O3S

Molecular Weight: 421.32

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(Br)c1

Standard InChI:  InChI=1S/C18H17BrN2O3S/c1-10(2)11-3-5-14(13(19)7-11)20-18(25)21-17(22)12-4-6-15-16(8-12)24-9-23-15/h3-8,10H,9H2,1-2H3,(H2,20,21,22,25)

Standard InChI Key:  BGCLFLOPHUTOJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206892

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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: 421.32

Molecular Weight (Monoisotopic): 420.0143

AlogP: 4.43

#Rotatable Bonds: 3

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: 10.03

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.44

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