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Dicyclopropylmethyl-(4,5-dimethyl-4,5-dihydro-3H-pyrrol-2-yl)-amine

ID: ALA288139

Chembl Id: CHEMBL288139

PubChem CID: 10176639

Max Phase: Preclinical

Molecular Formula: C13H22N2

Molecular Weight: 206.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1CC(NC(C2CC2)C2CC2)=NC1C

Standard InChI: InChI=1S/C13H22N2/c1-8-7-12(14-9(8)2)15-13(10-3-4-10)11-5-6-11/h8-11,13H,3-7H2,1-2H3,(H,14,15)

Standard InChI Key: MMBBLZBWERBHTI-UHFFFAOYSA-N

Parent:

ALA288139
N-(dicyclopropylmethyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine

NISCH Tclin Nischarin (304 Activities)

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

MAOA Tclin Monoamine oxidase (395 Activities)

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

ADRA2A Tclin Adrenergic receptor alpha-2 (812 Activities)

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

Nisch Nischarin (241 Activities)

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

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

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

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

Molecular Weight: 206.33	Molecular Weight (Monoisotopic): 206.1783	AlogP: 2.59	#Rotatable Bonds: 3
Polar Surface Area: 24.39	Molecular Species: BASE	HBA: 2	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 10.75	CX LogP: 2.17	CX LogD: -0.20
Aromatic Rings: ┄	Heavy Atoms: 15	QED Weighted: 0.75	Np Likeness Score: -0.08

1. Schann S, Bruban V, Pompermayer K, Feldman J, Pfeiffer B, Renard P, Scalbert E, Bousquet P, Ehrhardt JD.. (2001) Synthesis and biological evaluation of pyrrolinic isosteres of rilmenidine. Discovery of cis-/trans-dicyclopropylmethyl-(4,5-dimethyl-4,5-dihydro-3H-pyrrol-2-yl)-amine (LNP 509), an I1 imidazoline receptor selective ligand with hypotensive activity., 44 (10): [PMID:11334568] [10.1021/jm001111b]
2. 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]

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