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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

Alternative Forms

Associated Targets(Human)

Raji (5516 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MOLT-4 (49676 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
C8166 (1658 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MT4 (17854 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCRF-SB (186 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
G-361 (890 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACHN (49357 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
5637 (630 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEp-2 (3859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-28 (48833 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

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: 2.18
Aromatic 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]

Source