ID: ALA2252504

Max Phase: Preclinical

Molecular Formula: C27H28Cl2F6N8O2

Molecular Weight: 681.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/N=C1/N(CCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/C(=O)C(F)(F)F)CCN1Cc1ccc(Cl)nc1)C(F)(F)F

Standard InChI:  InChI=1S/C27H28Cl2F6N8O2/c28-20-6-4-18(14-36-20)16-42-12-10-40(24(42)38-22(44)26(30,31)32)8-2-1-3-9-41-11-13-43(17-19-5-7-21(29)37-15-19)25(41)39-23(45)27(33,34)35/h4-7,14-15H,1-3,8-13,16-17H2/b38-24-,39-25+

Standard InChI Key:  NQCLCNDSPHMVDW-XKLJWPJGSA-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: 681.47

Molecular Weight (Monoisotopic): 680.1616

AlogP: 4.78

#Rotatable Bonds: 10

Polar Surface Area: 97.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.68

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -0.67

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