ID: ALA2252351

Max Phase: Preclinical

Molecular Formula: C28H30Cl2F6N8O2

Molecular Weight: 695.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/N=C1/N(CCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/C(=O)C(F)(F)F)CCN1Cc1ccc(Cl)nc1)C(F)(F)F

Standard InChI:  InChI=1S/C28H30Cl2F6N8O2/c29-21-7-5-19(15-37-21)17-43-13-11-41(25(43)39-23(45)27(31,32)33)9-3-1-2-4-10-42-12-14-44(18-20-6-8-22(30)38-16-20)26(42)40-24(46)28(34,35)36/h5-8,15-16H,1-4,9-14,17-18H2/b39-25-,40-26+

Standard InChI Key:  ULHNZITWDHMBKD-QMMCXANNSA-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: 695.50

Molecular Weight (Monoisotopic): 694.1773

AlogP: 5.17

#Rotatable Bonds: 11

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: 0.69

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -0.65

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