ID: ALA447459

Max Phase: Preclinical

Molecular Formula: C26H26Cl2N10O4

Molecular Weight: 613.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])/N=C1/N(Cc2ccc(CN3CCN(Cc4ccc(Cl)nc4)/C3=N\[N+](=O)[O-])cc2)CCN1Cc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C26H26Cl2N10O4/c27-23-7-5-21(13-29-23)17-35-11-9-33(25(35)31-37(39)40)15-19-1-2-20(4-3-19)16-34-10-12-36(26(34)32-38(41)42)18-22-6-8-24(28)30-14-22/h1-8,13-14H,9-12,15-18H2/b31-25-,32-26-

Standard InChI Key:  YECLWZGOXPAQBL-WVMMTVHUSA-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: 613.47

Molecular Weight (Monoisotopic): 612.1516

AlogP: 3.51

#Rotatable Bonds: 10

Polar Surface Area: 149.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.15

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -0.56

References

1. Ohno I, Tomizawa M, Durkin KA, Casida JE, Kagabu S..  (2009)  Bis-neonicotinoid insecticides: Observed and predicted binding interactions with the nicotinic receptor.,  19  (13): [PMID:19473841] [10.1016/j.bmcl.2009.05.016]

2. 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