ID: ALA71046

Max Phase: Preclinical

Molecular Formula: C9H10ClN3S

Molecular Weight: 227.72

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  N=C1SCCN1Cc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C9H10ClN3S/c10-8-2-1-7(5-12-8)6-13-3-4-14-9(13)11/h1-2,5,11H,3-4,6H2

Standard InChI Key:  WJLMZDWUGGHQEH-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: 227.72

Molecular Weight (Monoisotopic): 227.0284

AlogP: 2.22

#Rotatable Bonds: 2

Polar Surface Area: 39.98

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.27

CX LogP: 1.85

CX LogD: 0.09

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.79

Np Likeness Score: -1.52

References

1. Latli B, D'Amour K, Casida JE..  (1999)  Novel and potent 6-chloro-3-pyridinyl ligands for the alpha4beta2 neuronal nicotinic acetylcholine receptor.,  42  (12): [PMID:10377228] [10.1021/jm980721x]

2. Tomizawa M, Talley TT, Maltby D, Durkin KA, Medzihradszky KF, Burlingame AL, Taylor P, Casida JE..  (2007)  Mapping the elusive neonicotinoid binding site.,  104  (21): [PMID:17485662] [10.1073/pnas.0703309104]

3. Tomizawa M, Casida JE..  (2011)  Unique neonicotinoid binding conformations conferring selective receptor interactions.,  59  (7): [PMID:21341671] [10.1021/jf1019455]

4. Tomizawa M, Lee DL, Casida JE..  (2000)  Neonicotinoid insecticides: molecular features conferring selectivity for insect versus mammalian nicotinic receptors.,  48  (12): [PMID:11312774] [10.1021/jf000873c]

Source

Source(1):

• Scientific Literature