ID: ALA550612

Max Phase: Preclinical

Molecular Formula: C31H24ClN3OS

Molecular Weight: 522.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccc(OCc4ccccc4)cc3)n2)cc1

Standard InChI:  InChI=1S/C31H24ClN3OS/c32-26-15-11-24(12-16-26)29-21-37-31(33-29)35-30(19-28(34-35)23-9-5-2-6-10-23)25-13-17-27(18-14-25)36-20-22-7-3-1-4-8-22/h1-18,21,30H,19-20H2

Standard InChI Key:  PEXGQCXHLAQZAJ-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: 522.07

Molecular Weight (Monoisotopic): 521.1329

AlogP: 8.40

#Rotatable Bonds: 7

Polar Surface Area: 37.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.48

CX LogP: 8.96

CX LogD: 8.96

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.47

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