ID: ALA2252500

Max Phase: Preclinical

Molecular Formula: C25H25Cl2N11O4

Molecular Weight: 614.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1cccc(CN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])n1

Standard InChI:  InChI=1S/C25H25Cl2N11O4/c26-22-6-4-18(12-28-22)14-33-8-10-35(24(33)31-37(39)40)16-20-2-1-3-21(30-20)17-36-11-9-34(25(36)32-38(41)42)15-19-5-7-23(27)29-13-19/h1-7,12-13H,8-11,14-17H2/b31-24+,32-25+

Standard InChI Key:  NEUIRFPCOZCRBP-UXPPBCCBSA-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: 614.45

Molecular Weight (Monoisotopic): 613.1468

AlogP: 2.91

#Rotatable Bonds: 10

Polar Surface Area: 162.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.65

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -0.75

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