ID: ALA2252350

Max Phase: Preclinical

Molecular Formula: C29H32Cl2F6N8O2

Molecular Weight: 709.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/N=C1/N(CCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/C(=O)C(F)(F)F)CCN1Cc1ccc(Cl)nc1)C(F)(F)F

Standard InChI:  InChI=1S/C29H32Cl2F6N8O2/c30-22-8-6-20(16-38-22)18-44-14-12-42(26(44)40-24(46)28(32,33)34)10-4-2-1-3-5-11-43-13-15-45(19-21-7-9-23(31)39-17-21)27(43)41-25(47)29(35,36)37/h6-9,16-17H,1-5,10-15,18-19H2/b40-26-,41-27+

Standard InChI Key:  OJCUFAQXRSDDTI-KPZCBJDLSA-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: 709.52

Molecular Weight (Monoisotopic): 708.1929

AlogP: 5.56

#Rotatable Bonds: 12

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: 0.76

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.16

Np Likeness Score: -0.64

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