SID14723599

ID: ALA1392445

Chembl Id: CHEMBL1392445

Cas Number: 6954-91-2

PubChem CID: 23386

Max Phase: Preclinical

Molecular Formula: C15H8N2O

Molecular Weight: 232.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2-c2nc3ccccc3nc21

Standard InChI:  InChI=1S/C15H8N2O/c18-15-10-6-2-1-5-9(10)13-14(15)17-12-8-4-3-7-11(12)16-13/h1-8H

Standard InChI Key:  GUGBQOJXKJAMTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1392445

   11H-Indeno[1,2-b]quinoxalin-11-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 232.24

Molecular Weight (Monoisotopic): 232.0637

AlogP: 2.84

#Rotatable Bonds: ┄

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: -0.12

References

1. PubChem BioAssay data set, 

2. Khan MS, Munawar MA, Ashraf M, Alam U, Ata A, Asiri AM, Kousar S, Khan MA..  (2014)  Synthesis of novel indenoquinoxaline derivatives as potent α-glucosidase inhibitors.,  22  (3): [PMID:24398385] [10.1016/j.bmc.2013.12.024]

3. Zhang C, Li S, Ji L, Liu S, Li Z, Li S, Meng X..  (2015)  Design, synthesis and antitumor activity of non-camptothecin topoisomerase I inhibitors.,  25  (20): [PMID:26384290] [10.1016/j.bmcl.2015.06.042]

4. Tseng CH, Chen YR, Tzeng CC, Liu W, Chou CK, Chiu CC, Chen YL..  (2016)  Discovery of indeno[1,2-b]quinoxaline derivatives as potential anticancer agents.,  108  [PMID:26686931] [10.1016/j.ejmech.2015.11.031]

5. Wu X, Li X, Li Z, Yu Y, You Q, Zhang X..  (2018)  Discovery of Nonquinone Substrates for NAD(P)H: Quinone Oxidoreductase 1 (NQO1) as Effective Intracellular ROS Generators for the Treatment of Drug-Resistant Non-Small-Cell Lung Cancer.,  61  (24): [PMID:30508483] [10.1021/acs.jmedchem.8b01424]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays