ID: ALA2252502

Max Phase: Preclinical

Molecular Formula: C33H32Cl2N10O4

Molecular Weight: 703.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])/N=C1/N(Cc2ccc(Cc3ccc(CN4CCN(Cc5ccc(Cl)nc5)/C4=N\[N+](=O)[O-])cc3)cc2)CCN1Cc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C33H32Cl2N10O4/c34-30-11-9-28(18-36-30)22-42-15-13-40(32(42)38-44(46)47)20-26-5-1-24(2-6-26)17-25-3-7-27(8-4-25)21-41-14-16-43(33(41)39-45(48)49)23-29-10-12-31(35)37-19-29/h1-12,18-19H,13-17,20-23H2/b38-32-,39-33-

Standard InChI Key:  JZJWGYOBTIWNQF-VDUYVMHVSA-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: 703.59

Molecular Weight (Monoisotopic): 702.1985

AlogP: 5.11

#Rotatable Bonds: 12

Polar Surface Area: 149.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 0.16

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.47

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