ID: ALA1983317

Max Phase: Preclinical

Molecular Formula: C28H20N4O3S

Molecular Weight: 492.56

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-640556
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C28H20N4O3S/c1-19-27(26(33)17-14-20-12-15-23(16-13-20)32(34)35)36-28(29-19)31-25(22-10-6-3-7-11-22)18-24(30-31)21-8-4-2-5-9-21/h2-18H,1H3/b17-14+

Standard InChI Key:  IPRWXFAJXPKDLK-SAPNQHFASA-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: 492.56

Molecular Weight (Monoisotopic): 492.1256

AlogP: 6.78

#Rotatable Bonds: 7

Polar Surface Area: 90.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.08

CX LogP: 7.12

CX LogD: 7.12

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.11

Np Likeness Score: -1.34

References

1. Nolan KA, Caraher MC, Humphries MP, Bettley HA, Bryce RA, Stratford IJ..  (2010)  In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2).,  20  (24): [PMID:21074425] [10.1016/j.bmcl.2010.10.070]

2. PubChem BioAssay data set, 

3. Glanzer JG, Byrne BM, McCoy AM, James BJ, Frank JD, Oakley GG..  (2016)  In silico and in vitro methods to identify ebola virus VP35-dsRNA inhibitors.,  24  (21): [PMID:27642076] [10.1016/j.bmc.2016.08.065]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays