ID: ALA2296212

Max Phase: Preclinical

Molecular Formula: C20H13N5O4S

Molecular Weight: 419.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC(C#N)=Cc1ccc(OCCSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1

Standard InChI:  InChI=1S/C20H13N5O4S/c21-12-15(13-22)10-14-4-6-18(7-5-14)28-8-9-30-20-24-23-19(29-20)16-2-1-3-17(11-16)25(26)27/h1-7,10-11H,8-9H2

Standard InChI Key:  QWZZRIQXEKNFMS-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: 419.42

Molecular Weight (Monoisotopic): 419.0688

AlogP: 4.25

#Rotatable Bonds: 8

Polar Surface Area: 138.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.17

Np Likeness Score: -2.01

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