ID: ALA2252501

Max Phase: Preclinical

Molecular Formula: C32H30Cl2N10O4

Molecular Weight: 689.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1ccccc1-c1ccccc1CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]

Standard InChI:  InChI=1S/C32H30Cl2N10O4/c33-29-11-9-23(17-35-29)19-39-13-15-41(31(39)37-43(45)46)21-25-5-1-3-7-27(25)28-8-4-2-6-26(28)22-42-16-14-40(32(42)38-44(47)48)20-24-10-12-30(34)36-18-24/h1-12,17-18H,13-16,19-22H2/b37-31+,38-32+

Standard InChI Key:  OXYDYOBQQGDPCW-CBSZVXRSSA-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: 689.56

Molecular Weight (Monoisotopic): 688.1829

AlogP: 5.18

#Rotatable Bonds: 11

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: 0.18

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -0.49

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