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Compounds
ALA2287966

1,3,5-tris-(imidaclopridyl)benzene

ID: ALA2287966

Chembl Id: CHEMBL2287966

PubChem CID: 76327402

Max Phase: Preclinical

Molecular Formula: C36H36Cl3N15O6

Molecular Weight: 881.14

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1cccc(CN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])c1CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]

Standard InChI: InChI=1S/C36H36Cl3N15O6/c37-31-7-4-25(16-40-31)19-46-10-13-49(34(46)43-52(55)56)22-28-2-1-3-29(23-50-14-11-47(35(50)44-53(57)58)20-26-5-8-32(38)41-17-26)30(28)24-51-15-12-48(36(51)45-54(59)60)21-27-6-9-33(39)42-18-27/h1-9,16-18H,10-15,19-24H2/b43-34-,44-35+,45-36+

Standard InChI Key: YAYRYLWTNRSKHI-BPXPNASOSA-N

Alternative Forms

Parent:

ALA2287966
(NE)-N-[1-[[2,3-bis[[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-2-nitroiminoimidazolidin-1-yl]methyl]phenyl]methyl]-3-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-ylidene]nitramide

Associated Targets(non-human)

Abdominal central nerve cord (25 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Periplaneta americana (513 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 881.14	Molecular Weight (Monoisotopic): 879.2039	AlogP: 4.43	#Rotatable Bonds: 15
Polar Surface Area: 224.61	Molecular Species: NEUTRAL	HBA: 9	HBD: 0
#RO5 Violations: 1	HBA (Lipinski): 21	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 2
CX Acidic pKa:	CX Basic pKa: 0.29	CX LogP: 3.61	CX LogD: 3.61
Aromatic Rings: 4	Heavy Atoms: 60	QED Weighted: 0.09	Np Likeness Score: -0.37

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