ID: ALA559694

Max Phase: Preclinical

Molecular Formula: C23H20BrN3OS

Molecular Weight: 466.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C23H20BrN3OS/c24-19-10-6-17(7-11-19)21-14-22(27(26-21)23(25)29)18-8-12-20(13-9-18)28-15-16-4-2-1-3-5-16/h1-13,22H,14-15H2,(H2,25,29)

Standard InChI Key:  DUVAZFUOSBRTIF-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: 466.40

Molecular Weight (Monoisotopic): 465.0510

AlogP: 5.42

#Rotatable Bonds: 5

Polar Surface Area: 50.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.58

CX Basic pKa: 1.14

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.16

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