ID: ALA557672

Max Phase: Preclinical

Molecular Formula: C25H20ClN3O2S

Molecular Weight: 461.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(OCc3ccccc3)cc2)=N1

Standard InChI:  InChI=1S/C25H20ClN3O2S/c26-20-10-6-18(7-11-20)22-14-23(29(28-22)25-27-24(30)16-32-25)19-8-12-21(13-9-19)31-15-17-4-2-1-3-5-17/h1-13,23H,14-16H2

Standard InChI Key:  CDKRASNBFWXPQB-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: 461.97

Molecular Weight (Monoisotopic): 461.0965

AlogP: 5.70

#Rotatable Bonds: 5

Polar Surface Area: 54.26

Molecular Species: ACID

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.73

CX Basic pKa: 1.39

CX LogP: 5.38

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.26

References

1. el-Sabbagh OI, Baraka MM, Ibrahim SM, Pannecouque C, Andrei G, Snoeck R, Balzarini J, Rashad AA..  (2009)  Synthesis and antiviral activity of new pyrazole and thiazole derivatives.,  44  (9): [PMID:19419804] [10.1016/j.ejmech.2009.03.038]

Source

Source(1):

• Scientific Literature