N-((2,6-dibromo-3-(trifluoromethyl)phenyl)carbamothioyl)benzo[d][1,3]dioxole-5-carboxamide

ID: ALA5200114

Chembl Id: CHEMBL5200114

PubChem CID: 168291511

Max Phase: Preclinical

Molecular Formula: C16H9Br2F3N2O3S

Molecular Weight: 526.13

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1c(Br)ccc(C(F)(F)F)c1Br)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C16H9Br2F3N2O3S/c17-9-3-2-8(16(19,20)21)12(18)13(9)22-15(27)23-14(24)7-1-4-10-11(5-7)26-6-25-10/h1-5H,6H2,(H2,22,23,24,27)

Standard InChI Key:  DBTFQHXBNQOCMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200114

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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: 526.13

Molecular Weight (Monoisotopic): 523.8653

AlogP: 5.09

#Rotatable Bonds: 2

Polar Surface Area: 59.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.85

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.20

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