ID: ALA550476

Max Phase: Preclinical

Molecular Formula: C26H23N3O2S

Molecular Weight: 441.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(OCc4ccccc4)cc3)C2)cc1

Standard InChI:  InChI=1S/C26H23N3O2S/c1-18-7-9-20(10-8-18)23-15-24(29(28-23)26-27-25(30)17-32-26)21-11-13-22(14-12-21)31-16-19-5-3-2-4-6-19/h2-14,24H,15-17H2,1H3

Standard InChI Key:  QOCJGFVGVAIJLM-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: 441.56

Molecular Weight (Monoisotopic): 441.1511

AlogP: 5.35

#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: 4.71

CX Basic pKa: 1.91

CX LogP: 5.29

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.17

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