ID: ALA181421

Max Phase: Preclinical

Molecular Formula: C14H9NO4

Molecular Weight: 255.23

Molecule Type: Small molecule

Representations

Synonyms (1): 5,8-Dihydroxycleistopholine
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1ccnc2c1C(=O)c1c(O)ccc(O)c1C2=O

Standard InChI:  InChI=1S/C14H9NO4/c1-6-4-5-15-12-9(6)13(18)10-7(16)2-3-8(17)11(10)14(12)19/h2-5,16-17H,1H3

Standard InChI Key:  YEWBLNITKBJITP-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: 255.23

Molecular Weight (Monoisotopic): 255.0532

AlogP: 1.58

#Rotatable Bonds: 0

Polar Surface Area: 87.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.37

CX Basic pKa: 2.26

CX LogP: 3.29

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.60

Np Likeness Score: 1.08

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