4-Nitro-phenanthrene-9,10-dione

ID: ALA50149

Chembl Id: CHEMBL50149

Cas Number: 13292-03-0

PubChem CID: 94948

Max Phase: Preclinical

Molecular Formula: C14H7NO4

Molecular Weight: 253.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=O)c2cccc([N+](=O)[O-])c2-c2ccccc21

Standard InChI:  InChI=1S/C14H7NO4/c16-13-9-5-2-1-4-8(9)12-10(14(13)17)6-3-7-11(12)15(18)19/h1-7H

Standard InChI Key:  ZJQSMTNUXDRCDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA50149

   9,10-Phenanthrenedione, 4-nitro-

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: 253.21

Molecular Weight (Monoisotopic): 253.0375

AlogP: 2.64

#Rotatable Bonds: 1

Polar Surface Area: 77.28

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.44

Np Likeness Score: -0.27

References

1. Urbanek RA, Suchard SJ, Steelman GB, Knappenberger KS, Sygowski LA, Veale CA, Chapdelaine MJ..  (2001)  Potent reversible inhibitors of the protein tyrosine phosphatase CD45.,  44  (11): [PMID:11356112] [10.1021/jm000447i]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

3.  (2013)  Chemical agents for the prevention of inhibition or tumor metastasis, 

Source

Source(3):

• Scientific Literature
• AstraZeneca Deposited Data
• Patent Bioactivity Data