ID: ALA1079786

Max Phase: Preclinical

Molecular Formula: C17H21ClN2O2S

Molecular Weight: 352.89

Molecule Type: Small molecule

Representations

Synonyms (1): Hexythiazox
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@@H]1[C@@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m1/s1

Standard InChI Key:  XGWIJUOSCAQSSV-ABAIWWIYSA-N

Molecule Features

Natural Product: Yes

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: 352.89

Molecular Weight (Monoisotopic): 352.1012

AlogP: 4.98

#Rotatable Bonds: 2

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.82

Np Likeness Score: -0.68

References

1. Vincent F, Nguyen MT, Emerling DE, Kelly MG, Duncton MA..  (2009)  Mining biologically-active molecules for inhibitors of fatty acid amide hydrolase (FAAH): identification of phenmedipham and amperozide as FAAH inhibitors.,  19  (23): [PMID:19850474] [10.1016/j.bmcl.2009.09.086]

2. Besard L, Mommaerts V, Vandeven J, Cuvelier X, Sterk G, Smagghe G..  (2010)  Compatibility of traditional and novel acaricides with bumblebees (Bombus terrestris): a first laboratory assessment of toxicity and sublethal effects.,  66  (7): [PMID:20309850] [10.1002/ps.1943]

3. Kramer T, Nauen R..  (2011)  Monitoring of spirodiclofen susceptibility in field populations of European red mites, Panonychus ulmi (Koch) (Acari: Tetranychidae), and the cross-resistance pattern of a laboratory-selected strain.,  67  (10): [PMID:21520486] [10.1002/ps.2184]

Source

Source(1):

• Scientific Literature