7-Nitro-3-[3-(3-nitro-phenyl)-acryloyl]-4-phenyl-1H-quinolin-2-one

ID: ALA39182

Chembl Id: CHEMBL39182

PubChem CID: 15520073

Max Phase: Preclinical

Molecular Formula: C24H15N3O6

Molecular Weight: 441.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1c(O)nc2cc([N+](=O)[O-])ccc2c1-c1ccccc1

Standard InChI:  InChI=1S/C24H15N3O6/c28-21(12-9-15-5-4-8-17(13-15)26(30)31)23-22(16-6-2-1-3-7-16)19-11-10-18(27(32)33)14-20(19)25-24(23)29/h1-14H,(H,25,29)/b12-9+

Standard InChI Key:  TURYXRZJRXASQZ-FMIVXFBMSA-N

Alternative Forms

1. Parent:

   

   ALA39182

   7-nitro-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

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: 441.40

Molecular Weight (Monoisotopic): 441.0961

AlogP: 5.32

#Rotatable Bonds: 6

Polar Surface Area: 136.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.21

CX Basic pKa: ┄

CX LogP: 6.52

CX LogD: 6.45

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.18

Np Likeness Score: -0.57

References

1. Sarmiento M, Wu L, Keng YF, Song L, Luo Z, Huang Z, Wu GZ, Yuan AK, Zhang ZY..  (2000)  Structure-based discovery of small molecule inhibitors targeted to protein tyrosine phosphatase 1B.,  43  (2): [PMID:10649970] [10.1021/jm990329z]

Source

Source(1):

• Scientific Literature