ID: ALA2252349

Max Phase: Preclinical

Molecular Formula: C30H34Cl2F6N8O2

Molecular Weight: 723.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/N=C1/N(CCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N\C(=O)C(F)(F)F)CCN1Cc1ccc(Cl)nc1)C(F)(F)F

Standard InChI:  InChI=1S/C30H34Cl2F6N8O2/c31-23-9-7-21(17-39-23)19-45-15-13-43(27(45)41-25(47)29(33,34)35)11-5-3-1-2-4-6-12-44-14-16-46(20-22-8-10-24(32)40-18-22)28(44)42-26(48)30(36,37)38/h7-10,17-18H,1-6,11-16,19-20H2/b41-27-,42-28-

Standard InChI Key:  CZXGFCAYVVXWLU-HEPSPIFKSA-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: 723.55

Molecular Weight (Monoisotopic): 722.2086

AlogP: 5.95

#Rotatable Bonds: 13

Polar Surface Area: 97.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.78

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: -0.63

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