ID: ALA72675

Max Phase: Preclinical

Molecular Formula: C9H8ClN3S

Molecular Weight: 225.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=c1sccn1Cc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C9H8ClN3S/c10-8-2-1-7(5-12-8)6-13-3-4-14-9(13)11/h1-5,11H,6H2

Standard InChI Key:  RLSQXMJPNPUPPZ-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: 225.70

Molecular Weight (Monoisotopic): 225.0127

AlogP: 2.13

#Rotatable Bonds: 2

Polar Surface Area: 41.67

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.85

CX LogP: 2.08

CX LogD: -0.05

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: -1.81

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. Zhang N, Tomizawa M, Casida JE..  (2002)  Structural features of azidopyridinyl neonicotinoid probes conferring high affinity and selectivity for mammalian alpha4beta2 and Drosophila nicotinic receptors.,  45  (13): [PMID:12061885] [10.1021/jm010508s]

3. 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