The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
SID49679635 ID: ALA1517539
Chembl Id: CHEMBL1517539
PubChem CID: 6617300
Max Phase: Preclinical
Molecular Formula: C12H9N5O3
Molecular Weight: 271.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1cc(Nc2ccccc2)c2nonc2c1[N+](=O)[O-]
Standard InChI: InChI=1S/C12H9N5O3/c13-8-6-9(14-7-4-2-1-3-5-7)10-11(16-20-15-10)12(8)17(18)19/h1-6,14H,13H2
Standard InChI Key: NCUGRABFFNHPIF-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: 271.24Molecular Weight (Monoisotopic): 271.0705AlogP: 2.46#Rotatable Bonds: 3Polar Surface Area: 120.11Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.52CX LogD: 2.52Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.43Np Likeness Score: -1.33
References 1. PubChem BioAssay data set, 2. Yasui T, Yamamoto T, Sakai N, Asano K, Takai T, Yoshitomi Y, Davis M, Takagi T, Sakamoto K, Sogabe S, Kamada Y, Lane W, Snell G, Iwata M, Goto M, Inooka H, Sakamoto JI, Nakada Y, Imaeda Y.. (2017) Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design., 25 (17): [PMID:28760529 ] [10.1016/j.bmc.2017.07.037 ]
