ID: ALA2207267

Max Phase: Preclinical

Molecular Formula: C13H15N3OS

Molecular Weight: 261.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(-c2ccc(N3CCOCC3)cc2)cs1

Standard InChI:  InChI=1S/C13H15N3OS/c14-13-15-12(9-18-13)10-1-3-11(4-2-10)16-5-7-17-8-6-16/h1-4,9H,5-8H2,(H2,14,15)

Standard InChI Key:  SSDOVEORQGFDOP-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: 261.35

Molecular Weight (Monoisotopic): 261.0936

AlogP: 2.23

#Rotatable Bonds: 2

Polar Surface Area: 51.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.08

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.90

Np Likeness Score: -1.97

References

1. Annadurai S, Martinez R, Canney DJ, Eidem T, Dunman PM, Abou-Gharbia M..  (2012)  Design and synthesis of 2-aminothiazole based antimicrobials targeting MRSA.,  22  (24): [PMID:23116888] [10.1016/j.bmcl.2012.09.095]

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