ID: ALA2252496

Max Phase: Preclinical

Molecular Formula: C22H26Cl2N10O5

Molecular Weight: 581.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])/N=C1/N(CCOCCN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C22H26Cl2N10O5/c23-19-3-1-17(13-25-19)15-31-7-5-29(21(31)27-33(35)36)9-11-39-12-10-30-6-8-32(22(30)28-34(37)38)16-18-2-4-20(24)26-14-18/h1-4,13-14H,5-12,15-16H2/b27-21-,28-22-

Standard InChI Key:  WRHNDJITRHOSBE-ZDSKVHJSSA-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: 581.42

Molecular Weight (Monoisotopic): 580.1465

AlogP: 1.83

#Rotatable Bonds: 12

Polar Surface Area: 158.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.12

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: -0.72

References

1. Kagabu S, Ohno I, Tomizawa M, Durkin KA, Matsuura R, Uchiyama D, Nagae N, Kumazawa S..  (2010)  Furan-2,5-dimethylene-tethered bis-imidacloprid insecticide conferring high potency.,  58  (22): [PMID:20973548] [10.1021/jf102819n]

Source

Source(1):

• Scientific Literature