ID: ALA2296206

Max Phase: Preclinical

Molecular Formula: C21H16N4O3S

Molecular Weight: 404.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1-c1nnc(SCCOc2ccc(C=C(C#N)C#N)cc2)o1

Standard InChI:  InChI=1S/C21H16N4O3S/c1-26-19-5-3-2-4-18(19)20-24-25-21(28-20)29-11-10-27-17-8-6-15(7-9-17)12-16(13-22)14-23/h2-9,12H,10-11H2,1H3

Standard InChI Key:  OSAZHQQWPVYINV-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: 404.45

Molecular Weight (Monoisotopic): 404.0943

AlogP: 4.35

#Rotatable Bonds: 8

Polar Surface Area: 104.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.31

Np Likeness Score: -1.63

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