ID: ALA2287963

Max Phase: Preclinical

Molecular Formula: C20H26Cl2N10O4S2

Molecular Weight: 605.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])/N=C1/N(CCCCCCN2CCN(Cc3cnc(Cl)s3)/C2=N/[N+](=O)[O-])CCN1Cc1cnc(Cl)s1

Standard InChI:  InChI=1S/C20H26Cl2N10O4S2/c21-17-23-11-15(37-17)13-29-9-7-27(19(29)25-31(33)34)5-3-1-2-4-6-28-8-10-30(20(28)26-32(35)36)14-16-12-24-18(22)38-16/h11-12H,1-10,13-14H2/b25-19-,26-20+

Standard InChI Key:  OICQXPKLLFNGAD-GAHATOAQSA-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: 605.53

Molecular Weight (Monoisotopic): 604.0957

AlogP: 3.50

#Rotatable Bonds: 13

Polar Surface Area: 149.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.71

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.58

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