ID: ALA549801

Max Phase: Preclinical

Molecular Formula: C23H21N3OS

Molecular Weight: 387.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=S)N1N=C(c2ccccc2)CC1c1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C23H21N3OS/c24-23(28)26-22(15-21(25-26)18-9-5-2-6-10-18)19-11-13-20(14-12-19)27-16-17-7-3-1-4-8-17/h1-14,22H,15-16H2,(H2,24,28)

Standard InChI Key:  ONMCDASJZZFFJT-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: 387.51

Molecular Weight (Monoisotopic): 387.1405

AlogP: 4.66

#Rotatable Bonds: 5

Polar Surface Area: 50.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.58

CX Basic pKa: 1.66

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.07

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