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1-(2-bromo-3,5-dinitrobenzoyl)-4-phenylsemicarbazide ID: ALA451611
Chembl Id: CHEMBL451611
PubChem CID: 3542265
Max Phase: Preclinical
Molecular Formula: C14H10BrN5O6
Molecular Weight: 424.17
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br)Nc1ccccc1
Standard InChI: InChI=1S/C14H10BrN5O6/c15-12-10(6-9(19(23)24)7-11(12)20(25)26)13(21)17-18-14(22)16-8-4-2-1-3-5-8/h1-7H,(H,17,21)(H2,16,18,22)
Standard InChI Key: GSLFCLBARLUAMP-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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
Calculated Properties Molecular Weight: 424.17Molecular Weight (Monoisotopic): 422.9814AlogP: 2.73#Rotatable Bonds: 4Polar Surface Area: 156.51Molecular Species: ACIDHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.76CX Basic pKa: ┄CX LogP: 2.79CX LogD: 1.86Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.51Np Likeness Score: -1.84
References 1. Cho Y, Ioerger TR, Sacchettini JC.. (2008) Discovery of novel nitrobenzothiazole inhibitors for Mycobacterium tuberculosis ATP phosphoribosyl transferase (HisG) through virtual screening., 51 (19): [PMID:18778048 ] [10.1021/jm800328v ]