ID: ALA172953

Max Phase: Preclinical

Molecular Formula: C14H9NO2

Molecular Weight: 223.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cnc2c(c1)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C14H9NO2/c1-8-6-11-12(15-7-8)14(17)10-5-3-2-4-9(10)13(11)16/h2-7H,1H3

Standard InChI Key:  DCGFZAUMBPWUPM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 223.23

Molecular Weight (Monoisotopic): 223.0633

AlogP: 2.17

#Rotatable Bonds: 0

Polar Surface Area: 47.03

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.81

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.59

Np Likeness Score: 0.15

References

1. Lee H, Hong S, Kim Y.  (1996)  Synthesis and in vitro evaluation of 3-substituted-1-azaanthraquinones,  6  (8): [10.1016/0960-894X(96)00156-4]

2. Konoshima T, Kozuka M, Koyama J, Okatani T, Tagahara K, Tokuda H..  (1989)  Studies on inhibitors of skin tumor promotion, VI. Inhibitory effects of quinones on Epstein-Barr virus activation.,  52  (5): [PMID:2558164] [10.1021/np50065a012]

Source

Source(1):

• Scientific Literature