ID: ALA2272996

Max Phase: Preclinical

Molecular Formula: C10H12ClN5O2

Molecular Weight: 269.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](c1ccc(Cl)nc1)N1CCN/C1=N\[N+](=O)[O-]

Standard InChI:  InChI=1S/C10H12ClN5O2/c1-7(8-2-3-9(11)13-6-8)15-5-4-12-10(15)14-16(17)18/h2-3,6-7H,4-5H2,1H3,(H,12,14)/t7-/m0/s1

Standard InChI Key:  PCQCQCIFVHSSNM-ZETCQYMHSA-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: 269.69

Molecular Weight (Monoisotopic): 269.0680

AlogP: 1.25

#Rotatable Bonds: 3

Polar Surface Area: 83.66

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.95

CX LogD: 0.95

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: -1.04

References

1. Kagabu S, Kiriyama K, Nishiwaki H, Kumamoto Y, Tada T, Nishimura K..  (2003)  Asymmetric chloronicotinyl insecticide, 1-[1-(6-chloro-3-pyridyl)ethyl]-2-nitroiminoimidazolidine: preparation, resolution and biological activities toward insects and their nerve preparations.,  67  (5): [PMID:12834274] [10.1271/bbb.67.980]

2. Kiriyama K, Kagabu S, Nishimura K.  (2004)  Insecticidal Activities of the Enantiomers of Asymmetric 1-[1-(6-Chloro-3-pyridyl)ethyl]-2-nitroiminoimidazolidine against American Cockroach, Cucurbit Leaf Beetle, Green Rice Leafhopper and Green Peach Aphid Following Injection, Dipping and Spraying,  29  (1): [10.1584/jpestics.29.43]

Source

Source(1):

• Scientific Literature