ID: ALA2296205

Max Phase: Preclinical

Molecular Formula: C20H14N4O2S

Molecular Weight: 374.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC(C#N)=Cc1ccc(OCCSc2nnc(-c3ccccc3)o2)cc1

Standard InChI:  InChI=1S/C20H14N4O2S/c21-13-16(14-22)12-15-6-8-18(9-7-15)25-10-11-27-20-24-23-19(26-20)17-4-2-1-3-5-17/h1-9,12H,10-11H2

Standard InChI Key:  QMBKDEJDYGUTAG-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: 374.43

Molecular Weight (Monoisotopic): 374.0837

AlogP: 4.34

#Rotatable Bonds: 7

Polar Surface Area: 95.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: -1.78

References

1. Deora GS, Karthikeyan C, Moorthy NSHN, Rathore V, Rawat AK, Tamrakar AK, Srivastava AK, Trivedi P.  (2013)  Design, synthesis and biological evaluation of novel arylidine-malononitrile derivatives as non-carboxylic inhibitors of protein tyrosine phosphatase 1B,  22  (11): [10.1007/s00044-013-0528-1]

Source

Source(1):

• Scientific Literature