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N-[(4-bromophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide ID: ALA5177180
Max Phase: Preclinical
Molecular Formula: C15H11BrN2O3S
Molecular Weight: 379.24
Associated Items:
Representations Canonical SMILES: O=C(NC(=S)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C15H11BrN2O3S/c16-10-2-4-11(5-3-10)17-15(22)18-14(19)9-1-6-12-13(7-9)21-8-20-12/h1-7H,8H2,(H2,17,18,19,22)
Standard InChI Key: MRSSUKLTTSNFBQ-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 379.24Molecular Weight (Monoisotopic): 377.9674AlogP: 3.30#Rotatable Bonds: 2Polar Surface Area: 59.59Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 10.18CX Basic pKa: CX LogP: 4.00CX LogD: 4.00Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.78Np Likeness Score: -1.64
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 ]
