ID: ALA180933

Max Phase: Preclinical

Molecular Formula: C14H9NO3

Molecular Weight: 239.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cnc2c(c1)C(=O)c1cccc(O)c1C2=O

Standard InChI:  InChI=1S/C14H9NO3/c1-7-5-9-12(15-6-7)14(18)11-8(13(9)17)3-2-4-10(11)16/h2-6,16H,1H3

Standard InChI Key:  IZFPYKNEKKDYPG-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: 239.23

Molecular Weight (Monoisotopic): 239.0582

AlogP: 1.87

#Rotatable Bonds: 0

Polar Surface Area: 67.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.09

CX Basic pKa: 1.72

CX LogP: 2.95

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: 0.76

References

1. Koyama J, Morita I, Kobayashi N, Osakai T, Usuki Y, Taniguchi M..  (2005)  Structure-activity relations of azafluorenone and azaanthraquinone as antimicrobial compounds.,  15  (4): [PMID:15686916] [10.1016/j.bmcl.2004.12.059]

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