ID: ALA2286694

Max Phase: Preclinical

Molecular Formula: C25H24Cl2N10O4

Molecular Weight: 599.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])/N=C1\N(Cc2ccc(N3CCN(Cc4ccc(Cl)nc4)/C3=N\[N+](=O)[O-])cc2)CCN1Cc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C25H24Cl2N10O4/c26-22-7-3-19(13-28-22)16-33-10-9-32(24(33)30-36(38)39)15-18-1-5-21(6-2-18)35-12-11-34(25(35)31-37(40)41)17-20-4-8-23(27)29-14-20/h1-8,13-14H,9-12,15-17H2/b30-24+,31-25+

Standard InChI Key:  YTPCVZHOTWKRFR-AMLXCYGQSA-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: 599.44

Molecular Weight (Monoisotopic): 598.1359

AlogP: 3.52

#Rotatable Bonds: 9

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: 0.14

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.80

References

1. KAGABU S, IWAYA K, KONISHI H, SAKAI A, ITAZU Y, KIRIYAMA K, NISHIMURA K.  (2002)  Synthesis of Alkylene-Tethered Bis-Imidacloprid Derivatives as Highly Insecticidal and Nerve-Exciting Agents with Potent Affinity to [3H] Imidacloprid-Binding Sites on Nicotinic Acetylcholine Receptor,  27  (3): [10.1584/jpestics.27.249]

Source

Source(1):

• Scientific Literature