ID: ALA2252497

Max Phase: Preclinical

Molecular Formula: C24H24Cl2N10O4S

Molecular Weight: 619.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(CN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])s1

Standard InChI:  InChI=1S/C24H24Cl2N10O4S/c25-21-5-1-17(11-27-21)13-31-7-9-33(23(31)29-35(37)38)15-19-3-4-20(41-19)16-34-10-8-32(24(34)30-36(39)40)14-18-2-6-22(26)28-12-18/h1-6,11-12H,7-10,13-16H2/b29-23+,30-24+

Standard InChI Key:  CWUFWAMBOVQRTB-HCTXVGCHSA-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: 619.49

Molecular Weight (Monoisotopic): 618.1080

AlogP: 3.58

#Rotatable Bonds: 10

Polar Surface Area: 149.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.14

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 41

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