ID: ALA3330543

Max Phase: Preclinical

Molecular Formula: C18H13NO5

Molecular Weight: 323.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1cc(-c2ccc3cc(O)ccc3c2)cc([N+](=O)[O-])c1O

Standard InChI:  InChI=1S/C18H13NO5/c1-10(20)16-8-14(9-17(18(16)22)19(23)24)12-2-3-13-7-15(21)5-4-11(13)6-12/h2-9,21-22H,1H3

Standard InChI Key:  RLRHJAFILBDEBV-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: 323.30

Molecular Weight (Monoisotopic): 323.0794

AlogP: 4.03

#Rotatable Bonds: 3

Polar Surface Area: 100.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.56

CX Basic pKa:

CX LogP: 4.15

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.43

Np Likeness Score: -0.13

References

1. Chen W, Shen Y, Li Z, Zhang M, Lu C, Shen Y..  (2014)  Design and synthesis of 2-phenylnaphthalenoids as inhibitors of DNA topoisomeraseIIα and antitumor agents.,  86  [PMID:25240702] [10.1016/j.ejmech.2014.08.073]

Source

Source(1):

• Scientific Literature