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4-[4-(2-Fluoro-ethylsulfanyl)-[1,2,5]thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydro-pyridine

ID: ALA2112938

Chembl Id: CHEMBL2112938

PubChem CID: 10061124

Max Phase: Preclinical

Molecular Formula: C10H14FN3S2

Molecular Weight: 259.37

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1CCC=C(c2nsnc2SCCF)C1

Standard InChI: InChI=1S/C10H14FN3S2/c1-14-5-2-3-8(7-14)9-10(13-16-12-9)15-6-4-11/h3H,2,4-7H2,1H3

Standard InChI Key: CPKWHOIMDNYZJG-UHFFFAOYSA-N

Parent:

ALA2112938
3-(2-fluoroethylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)

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

Muscarinic acetylcholine receptor M1 (37 Activities)

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

Chrm2 Muscarinic acetylcholine receptor M2 (1011 Activities)

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

GPM3 Muscarinic acetylcholine receptor M3 (1154 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: 259.37	Molecular Weight (Monoisotopic): 259.0613	AlogP: 2.32	#Rotatable Bonds: 4
Polar Surface Area: 29.02	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 6.58	CX LogP: 2.28	CX LogD: 2.22
Aromatic Rings: 1	Heavy Atoms: 16	QED Weighted: 0.78	Np Likeness Score: -0.92

1. Kiesewetter DO, Lee J, Lang L, Park SG, Paik CH, Eckelman WC.. (1995) Preparation of 18F-labeled muscarinic agonist with M2 selectivity., 38 (1): [PMID:7837240] [10.1021/jm00001a002]

Source(1):