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2-chloro-4-nitro-N-(3-nitrophenyl)benzamide ID: ALA3134405
Chembl Id: CHEMBL3134405
Cas Number: 329940-58-1
PubChem CID: 3111287
Max Phase: Preclinical
Molecular Formula: C13H8ClN3O5
Molecular Weight: 321.68
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1Cl
Standard InChI: InChI=1S/C13H8ClN3O5/c14-12-7-10(17(21)22)4-5-11(12)13(18)15-8-2-1-3-9(6-8)16(19)20/h1-7H,(H,15,18)
Standard InChI Key: JJQYADUMZGPKJC-UHFFFAOYSA-N
Associated Targets(Human) 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: 321.68Molecular Weight (Monoisotopic): 321.0152AlogP: 3.41#Rotatable Bonds: 4Polar Surface Area: 115.38Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.50CX Basic pKa: ┄CX LogP: 3.55CX LogD: 3.55Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.68Np Likeness Score: -1.92
References 1. Lin H, Annamalai T, Bansod P, Tse-Dinh YC, Sun D.. (2013) Synthesis and antibacterial evaluation of anziaic acid and analogues as topoisomerase I inhibitors., 4 (12): [PMID:24363888 ] [10.1039/c3md00238a ]