ID: ALA2252352

Max Phase: Preclinical

Molecular Formula: C25H32Cl2N10O4

Molecular Weight: 607.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(CCN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-])CCN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]

Standard InChI:  InChI=1S/C25H32Cl2N10O4/c1-25(2,7-9-32-11-13-34(23(32)30-36(38)39)17-19-3-5-21(26)28-15-19)8-10-33-12-14-35(24(33)31-37(40)41)18-20-4-6-22(27)29-16-20/h3-6,15-16H,7-14,17-18H2,1-2H3/b30-23-,31-24-

Standard InChI Key:  STRMCUCFXKFYOH-WTMPVAMOSA-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: 607.50

Molecular Weight (Monoisotopic): 606.1985

AlogP: 3.62

#Rotatable Bonds: 12

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: 0.23

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.48

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