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3-Methyl-1-(4-pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one

ID: ALA118700

Chembl Id: CHEMBL118700

PubChem CID: 14964495

Max Phase: Preclinical

Molecular Formula: C13H20N2O

Molecular Weight: 220.32

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H]1CCN(CC#CCN2CCCC2)C1=O

Standard InChI: InChI=1S/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3/t12-/m0/s1

Standard InChI Key: RBHAGHKWJLVUQN-LBPRGKRZSA-N

Parent:

ALA118700
(3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

Chrm2 Muscarinic acetylcholine receptor M2 (1011 Activities)

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

Chrm1 Muscarinic acetylcholine receptor M1 (3437 Activities)

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

Chrm1 Muscarinic receptor M1 and M2 (189 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: 220.32	Molecular Weight (Monoisotopic): 220.1576	AlogP: 0.95	#Rotatable Bonds: 2
Polar Surface Area: 23.55	Molecular Species: NEUTRAL	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.18	CX LogP: 1.09	CX LogD: 0.24
Aromatic Rings: ┄	Heavy Atoms: 16	QED Weighted: 0.65	Np Likeness Score: -0.56

1. Trybulski EJ, Zhang J, Kramss RH, Mangano RM.. (1993) The synthesis and biochemical pharmacology of enantiomerically pure methylated oxotremorine derivatives., 36 (23): [PMID:8246221] [10.1021/jm00075a007]

Source(1):