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7-Oxa-1,12-diaza-benzo[a]anthracen-5-one ID: ALA346174
PubChem CID: 21791870
Max Phase: Preclinical
Molecular Formula: C15H8N2O2
Molecular Weight: 248.24
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=c1cc2oc3ccccc3nc-2c2ncccc12
Standard InChI: InChI=1S/C15H8N2O2/c18-11-8-13-15(14-9(11)4-3-7-16-14)17-10-5-1-2-6-12(10)19-13/h1-8H
Standard InChI Key: DPIPSLZPKJCKGY-UHFFFAOYSA-N
Molfile:
RDKit 2D
19 22 0 0 0 0 0 0 0 0999 V2000
2.0667 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 1.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5125 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7792 2.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2250 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 2 0
4 1 1 0
5 2 2 0
6 2 1 0
7 8 1 0
8 4 2 0
9 3 1 0
10 9 1 0
11 4 1 0
12 7 2 0
13 8 1 0
14 9 2 0
15 10 2 0
16 11 2 0
17 16 1 0
18 19 2 0
19 14 1 0
5 7 1 0
6 10 1 0
13 17 2 0
15 18 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 248.24Molecular Weight (Monoisotopic): 248.0586AlogP: 2.84#Rotatable Bonds: ┄Polar Surface Area: 55.99Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 1.40CX LogP: 2.18CX LogD: 2.18Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.35Np Likeness Score: -0.41
References 1. Bolognese A, Correale G, Manfra M, Lavecchia A, Mazzoni O, Novellino E, Barone V, La Colla P, Loddo R.. (2002) Antitumor agents. 2. Synthesis, structure-activity relationships, and biological evaluation of substituted 5H-pyridophenoxazin-5-ones with potent antiproliferative activity., 45 (24): [PMID:12431049 ] [10.1021/jm020918w ] 2. Pedatella,S.; Cerchia,C.; Manfra,M.; Cioce,A.; Bolognese,A.; Lavecchia,A.. (2020) Antitumor agents 7. Synthesis, antiproliferative activity and molecular modeling of new l-lysine-conjugated pyridophenoxazinones as potent DNA-binding ligands and topoisomerase IIα inhibitors., 187 [PMID:31869654 ] [10.1016/j.ejmech.2019.111960 ]