1,1'-(hexane-1,6-diyl)bis(3-((6-chloropyridin-3-yl)methyl)-2'-nitroguanidine)

ID: ALA2287964

Chembl Id: CHEMBL2287964

PubChem CID: 136240210

Max Phase: Preclinical

Molecular Formula: C20H26Cl2N10O4

Molecular Weight: 541.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])/N=C(/NCCCCCCN/C(=N\[N+](=O)[O-])NCc1ccc(Cl)nc1)NCc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C20H26Cl2N10O4/c21-17-7-5-15(11-25-17)13-27-19(29-31(33)34)23-9-3-1-2-4-10-24-20(30-32(35)36)28-14-16-6-8-18(22)26-12-16/h5-8,11-12H,1-4,9-10,13-14H2,(H2,23,27,29)(H2,24,28,30)

Standard InChI Key:  XBDHPOLZQCVTEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287964

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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

Calculated Properties

Molecular Weight: 541.40

Molecular Weight (Monoisotopic): 540.1516

AlogP: 2.50

#Rotatable Bonds: 13

Polar Surface Area: 184.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.28

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.07

Np Likeness Score: -0.79

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