2-(3-cyano-4,6-bis(4-methoxyphenyl)pyridin-2-ylthio)-N-(2-ethylphenyl)acetamide

ID: ALA4556577

PubChem CID: 1727849

Max Phase: Preclinical

Molecular Formula: C30H27N3O3S

Molecular Weight: 509.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N

Standard InChI:  InChI=1S/C30H27N3O3S/c1-4-20-7-5-6-8-27(20)32-29(34)19-37-30-26(18-31)25(21-9-13-23(35-2)14-10-21)17-28(33-30)22-11-15-24(36-3)16-12-22/h5-17H,4,19H2,1-3H3,(H,32,34)

Standard InChI Key:  QRGMIAVUMTVLOJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4556577

   2-[3-cyano-4,6-bis(4-methoxyphenyl)pyridin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 509.63

Molecular Weight (Monoisotopic): 509.1773

AlogP: 6.60

#Rotatable Bonds: 9

Polar Surface Area: 84.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.72

CX Basic pKa: ┄

CX LogP: 6.76

CX LogD: 6.76

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.51

References

1. Cui W, Lv W, Qu Y, Ma R, Wang YW, Xu YJ, Wu D, Chen X..  (2016)  Discovery of 2-((3-cyanopyridin-2-yl)thio)acetamides as human lactate dehydrogenase A inhibitors to reduce the growth of MG-63 osteosarcoma cells: Virtual screening and biological validation.,  26  (16): [PMID:27406795] [10.1016/j.bmcl.2016.06.083]

Source

Source(1):

• Scientific Literature