ID: ALA2287967

Max Phase: Preclinical

Molecular Formula: C26H26Cl2N10O4

Molecular Weight: 613.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1cccc(CN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])c1

Standard InChI:  InChI=1S/C26H26Cl2N10O4/c27-23-6-4-21(13-29-23)17-35-10-8-33(25(35)31-37(39)40)15-19-2-1-3-20(12-19)16-34-9-11-36(26(34)32-38(41)42)18-22-5-7-24(28)30-14-22/h1-7,12-14H,8-11,15-18H2/b31-25-,32-26+

Standard InChI Key:  MQBUSAOPFBSBFZ-IEPGDLOPSA-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: 613.47

Molecular Weight (Monoisotopic): 612.1516

AlogP: 3.51

#Rotatable Bonds: 10

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: 0.15

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -0.63

References

1. Kagabu S, Itazu Y, Nishimura K.  (2006)  1,6-Bis[1-(2-chloro-5-thiazolylmethyl)-2-nitroiminoimidazolidin-3-yl]hexane and 1,3,5-tris[1-(6-chloronicotinyl)-2-nitroiminoimidazolidin-3-ylmethyl]benzeneSynthesis and insecticidal and neuroblocking activities in American cockroaches, Periplaneta americana,  31  (2): [10.1584/jpestics.31.146]

Source

Source(1):

• Scientific Literature