1,1'-(hexane-1,6-diyl)bis(3-((2-chlorothiazol-5-yl)methyl)-2'-nitroguanidine)

ID: ALA2287965

Chembl Id: CHEMBL2287965

PubChem CID: 136240211

Max Phase: Preclinical

Molecular Formula: C16H22Cl2N10O4S2

Molecular Weight: 553.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])/N=C(/NCCCCCCN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1)NCc1cnc(Cl)s1

Standard InChI:  InChI=1S/C16H22Cl2N10O4S2/c17-13-21-7-11(33-13)9-23-15(25-27(29)30)19-5-3-1-2-4-6-20-16(26-28(31)32)24-10-12-8-22-14(18)34-12/h7-8H,1-6,9-10H2,(H2,19,23,25)(H2,20,24,26)

Standard InChI Key:  DIEGDMRCYRXPOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287965

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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: 553.46

Molecular Weight (Monoisotopic): 552.0644

AlogP: 2.62

#Rotatable Bonds: 13

Polar Surface Area: 184.90

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.73

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.09

Np Likeness Score: -0.85

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