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beta-methylmelatonin

ID: ALA210147

Chembl Id: CHEMBL210147

PubChem CID: 11630146

Max Phase: Preclinical

Molecular Formula: C14H18N2O2

Molecular Weight: 246.31

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: Beta-Methylmelatonin | beta-methylmelatonin|CHEMBL210147|SCHEMBL7055939|BDBM50188412

Canonical SMILES: COc1ccc2[nH]cc(C(C)CNC(C)=O)c2c1

Standard InChI: InChI=1S/C14H18N2O2/c1-9(7-15-10(2)17)13-8-16-14-5-4-11(18-3)6-12(13)14/h4-6,8-9,16H,7H2,1-3H3,(H,15,17)

Standard InChI Key: CKJPQNIMWAHOBV-UHFFFAOYSA-N

MTNR1A Tclin Melatonin receptor 1A (2519 Activities)

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

MTNR1B Tclin Melatonin receptor 1B (2168 Activities)

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

MTNR1A Tclin Melatonin receptor (989 Activities)

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

Melanophore (216 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: 246.31	Molecular Weight (Monoisotopic): 246.1368	AlogP: 2.42	#Rotatable Bonds: 4
Polar Surface Area: 54.12	Molecular Species: NEUTRAL	HBA: 2	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 1.51	CX LogD: 1.51
Aromatic Rings: 2	Heavy Atoms: 18	QED Weighted: 0.87	Np Likeness Score: -0.39

1. Tsotinis A, Vlachou M, Papahatjis DP, Calogeropoulou T, Nikas SP, Garratt PJ, Piccio V, Vonhoff S, Davidson K, Teh MT, Sugden D.. (2006) Mapping the melatonin receptor. 7. Subtype selective ligands based on beta-substituted N-acyl-5-methoxytryptamines and beta-substituted N-acyl-5-methoxy-1-methyltryptamines., 49 (12): [PMID:16759094] [10.1021/jm0512544]

Source(1):