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SID14722517 ID: ALA1353771
PubChem CID: 614686
Max Phase: Preclinical
Molecular Formula: C13H10N2O2
Molecular Weight: 226.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Oc1ccccc1-c1cc(-c2ccco2)[nH]n1
Standard InChI: InChI=1S/C13H10N2O2/c16-12-5-2-1-4-9(12)10-8-11(15-14-10)13-6-3-7-17-13/h1-8,16H,(H,14,15)
Standard InChI Key: VNCRDZGBWFUPGH-UHFFFAOYSA-N
Molfile:
RDKit 2D
17 19 0 0 0 0 0 0 0 0999 V2000
-1.5458 -3.5832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2523 -0.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 -2.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5892 -2.9157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2358 -2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 -0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7208 -3.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5378 -0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8911 -0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 -4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5378 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8007 -4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1333 -4.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8911 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0
1 14 1 0
2 10 1 0
3 4 1 0
3 5 2 0
4 6 1 0
5 7 1 0
5 8 1 0
6 8 2 0
6 9 1 0
7 10 1 0
7 11 2 0
9 12 2 0
10 13 2 0
11 16 1 0
12 15 1 0
13 17 1 0
14 15 2 0
16 17 2 0
M END 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: 226.24Molecular Weight (Monoisotopic): 226.0742AlogP: 3.04#Rotatable Bonds: 2Polar Surface Area: 62.05Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.82CX Basic pKa: 1.66CX LogP: 2.63CX LogD: 2.62Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.71Np Likeness Score: -1.32
References 1. PubChem BioAssay data set, 2. Armstrong MM, Freedman CJ, Jung JE, Zheng Y, Kalyanaraman C, Jacobson MP, Simeonov A, Maloney DJ, van Leyen K, Jadhav A, Holman TR.. (2016) A potent and selective inhibitor targeting human and murine 12/15-LOX., 24 (6): [PMID:26899595 ] [10.1016/j.bmc.2016.01.042 ]