ID: ALA149660

Max Phase: Preclinical

Molecular Formula: C8H9ClN8O2

Molecular Weight: 284.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/N=C(\NCc1cnc(Cl)c(N=[N+]=[N-])c1)N[N+](=O)[O-]

Standard InChI:  InChI=1S/C8H9ClN8O2/c1-11-8(15-17(18)19)13-4-5-2-6(14-16-10)7(9)12-3-5/h2-3H,4H2,1H3,(H2,11,13,15)

Standard InChI Key:  ZNYFOVSQSAVTHE-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: 284.67

Molecular Weight (Monoisotopic): 284.0537

AlogP: 1.53

#Rotatable Bonds: 4

Polar Surface Area: 141.21

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.81

CX Basic pKa: 7.29

CX LogP: 0.10

CX LogD: -0.25

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.13

Np Likeness Score: -1.05

References

1. Kagabu S, Maienfisch P, Zhang A, Granda-Minones J, Haettenschwiler J, Kayser H, Maetzke T, Casida JE..  (2000)  5-Azidoimidacloprid and an acyclic analogue as candidate photoaffinity probes for mammalian and insect nicotinic acetylcholine receptors.,  43  (26): [PMID:11150171] [10.1021/jm000240p]

Source

Source(1):

• Scientific Literature