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threo-N-ethylritalinol hydrochloride

ID: ALA553859

Chembl Id: CHEMBL553859

PubChem CID: 16720957

Max Phase: Preclinical

Molecular Formula: C15H24ClNO

Molecular Weight: 233.35

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: Threo-N-Ethylritalinol HCl | CHEMBL553859|Threo-N-Ethylritalinol HCl

Canonical SMILES: CCN1CCCC[C@@H]1[C@H](CO)c1ccccc1.Cl

Standard InChI: InChI=1S/C15H23NO.ClH/c1-2-16-11-7-6-10-15(16)14(12-17)13-8-4-3-5-9-13;/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3;1H/t14-,15-;/m1./s1

Standard InChI Key: SXBGSGKJIAMWDZ-CTHHTMFSSA-N

Slc6a3 Dopamine transporter (6071 Activities)

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

Slc6a2 Norepinephrine transporter (2222 Activities)

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

Slc6a4 Serotonin transporter (6087 Activities)

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

Slc6a4 Monoamine transporters; serotonin & dopamine (1148 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: 233.35	Molecular Weight (Monoisotopic): 233.1780	AlogP: 2.64	#Rotatable Bonds: 4
Polar Surface Area: 23.47	Molecular Species: BASE	HBA: 2	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.68	CX LogP: 2.44	CX LogD: 0.18
Aromatic Rings: 1	Heavy Atoms: 17	QED Weighted: 0.86	Np Likeness Score: 0.14

1. Kim DI, Deutsch HM, Ye X, Schweri MM.. (2007) Synthesis and pharmacology of site-specific cocaine abuse treatment agents: restricted rotation analogues of methylphenidate., 50 (11): [PMID:17489581] [10.1021/jm061354p]

Source(1):