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Compounds
ALA2058631

(2,6-Dichloro-phenyl)-(4-methyl-4,5-dihydro-1Himidazol-2-yl)-amine

ID: ALA2058631

Chembl Id: CHEMBL2058631

PubChem CID: 12699315

Max Phase: Preclinical

Molecular Formula: C10H11Cl2N3

Molecular Weight: 244.13

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1CNC(Nc2c(Cl)cccc2Cl)=N1

Standard InChI: InChI=1S/C10H11Cl2N3/c1-6-5-13-10(14-6)15-9-7(11)3-2-4-8(9)12/h2-4,6H,5H2,1H3,(H2,13,14,15)

Standard InChI Key: ITKQNORKNISIMB-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2058631
N-(2,6-dichlorophenyl)-5-methyl-4,5-dihydro-1H-imidazol-2-amine

Associated Targets(Human)

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

Discover Target: ADRA2B

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

ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

Discover Target: ADRA2C

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

ADRA2A Tclin Adrenergic receptor alpha-2 (812 Activities)

Discover Target: ADRA2A

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Nisch Nischarin (241 Activities)

Discover Target: Nisch

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: 244.13	Molecular Weight (Monoisotopic): 243.0330	AlogP: 2.75	#Rotatable Bonds: 1
Polar Surface Area: 36.42	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.17	CX LogP: 2.90	CX LogD: 2.07
Aromatic Rings: 1	Heavy Atoms: 15	QED Weighted: 0.80	Np Likeness Score: -0.46

References

1. Schann S, Greney H, Gasparik V, Dontenwill M, Rascente C, Lacroix G, Monassier L, Bruban V, Feldman J, Ehrhardt JD, Bousquet P.. (2012) Methylation of imidazoline related compounds leads to loss of α₂-adrenoceptor affinity. Synthesis and biological evaluation of selective I₁ imidazoline receptor ligands., 20 (15): [PMID:22750139] [10.1016/j.bmc.2012.06.008]
2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361]
3. Gasparik V, Greney H, Schann S, Feldman J, Fellmann L, Ehrhardt JD, Bousquet P.. (2015) Synthesis and biological evaluation of 2-aryliminopyrrolidines as selective ligands for I1 imidazoline receptors: discovery of new sympatho-inhibitory hypotensive agents with potential beneficial effects in metabolic syndrome., 58 (2): [PMID:25521963] [10.1021/jm501456p]

Source

Source(2):