ID: ALA91267

Max Phase: Preclinical

Molecular Formula: C13H18N4OS

Molecular Weight: 278.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\N=C(\N)S)c1ccc(N2CCOCC2)cc1

Standard InChI:  InChI=1S/C13H18N4OS/c1-10(15-16-13(14)19)11-2-4-12(5-3-11)17-6-8-18-9-7-17/h2-5H,6-9H2,1H3,(H3,14,16,19)/b15-10+

Standard InChI Key:  DFVFKUBRZCCQIT-XNTDXEJSSA-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: 278.38

Molecular Weight (Monoisotopic): 278.1201

AlogP: 1.49

#Rotatable Bonds: 3

Polar Surface Area: 63.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.82

CX Basic pKa: 3.64

CX LogP: 1.50

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.38

Np Likeness Score: -1.44

References

1. Du X, Guo C, Hansell E, Doyle PS, Caffrey CR, Holler TP, McKerrow JH, Cohen FE..  (2002)  Synthesis and structure-activity relationship study of potent trypanocidal thio semicarbazone inhibitors of the trypanosomal cysteine protease cruzain.,  45  (13): [PMID:12061873] [10.1021/jm010459j]

2. Helal MH, Salem MA, El-Gaby MS, Aljahdali M..  (2013)  Synthesis and biological evaluation of some novel thiazole compounds as potential anti-inflammatory agents.,  65  [PMID:23787438] [10.1016/j.ejmech.2013.04.005]

Source

Source(1):

• Scientific Literature