ID: ALA565063

Max Phase: Preclinical

Molecular Formula: C32H26ClN3OS

Molecular Weight: 536.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(OCc4ccccc4)cc3)C2)cc1

Standard InChI:  InChI=1S/C32H26ClN3OS/c1-22-7-9-24(10-8-22)29-19-31(26-13-17-28(18-14-26)37-20-23-5-3-2-4-6-23)36(35-29)32-34-30(21-38-32)25-11-15-27(33)16-12-25/h2-18,21,31H,19-20H2,1H3

Standard InChI Key:  YRZORSOZCOBDCR-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: 536.10

Molecular Weight (Monoisotopic): 535.1485

AlogP: 8.71

#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: 4.60

CX LogP: 9.48

CX LogD: 9.47

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -1.51

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