ID: ALA2252353

Max Phase: Preclinical

Molecular Formula: C24H26Cl2N10O8

Molecular Weight: 653.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-])OCCOC(=O)CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]

Standard InChI:  InChI=1S/C24H26Cl2N10O8/c25-19-3-1-17(11-27-19)13-31-5-7-33(23(31)29-35(39)40)15-21(37)43-9-10-44-22(38)16-34-8-6-32(24(34)30-36(41)42)14-18-2-4-20(26)28-12-18/h1-4,11-12H,5-10,13-16H2/b29-23+,30-24+

Standard InChI Key:  ITSWIWMEQDUFGP-HCTXVGCHSA-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: 653.44

Molecular Weight (Monoisotopic): 652.1312

AlogP: 0.90

#Rotatable Bonds: 13

Polar Surface Area: 202.34

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 18

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.12

CX LogP: 0.67

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: -0.66

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