Details of the Drug

General Information of Drug (ID: DMDUI8R)

Drug Name

(2S,3S)-2-(m-Tolyl)-3,5,5-trimethylmorpholin-2-ol

Synonyms

CHEMBL1173277; (2S,3S)-2-(m-Tolyl)-3,5,5-trimethylmorpholin-2-ol; SCHEMBL15007654; RLZACOPBIXSOEX-SMDDNHRTSA-N

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

235.32

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H21NO2
IUPAC Name: (2S,3S)-3,5,5-trimethyl-2-(3-methylphenyl)morpholin-2-ol
Canonical SMILES: C[C@H]1[C@@](OCC(N1)(C)C)(C2=CC=CC(=C2)C)O
InChI: InChI=1S/C14H21NO2/c1-10-6-5-7-12(8-10)14(16)11(2)15-13(3,4)9-17-14/h5-8,11,15-16H,9H2,1-4H3/t11-,14+/m0/s1
InChIKey: RLZACOPBIXSOEX-SMDDNHRTSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[1]
Neuronal acetylcholine receptor alpha-4 (CHRNA4)	TT4H1MQ	ACHA4_HUMAN	Inhibitor	[1]
Neuronal acetylcholine receptor beta-2 (CHRNB2)	TT5KPZR	ACHB2_HUMAN	Inhibitor	[1]
Neuronal acetylcholine receptor beta-4 (CHRNB4)	TTTVAFQ	ACHB4_HUMAN	Inhibitor	[1]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neuronal acetylcholine receptor beta-4 (CHRNB4)	DTT	CHRNB4	8.30E-01	9.66E-03	0.06
Neuronal acetylcholine receptor beta-2 (CHRNB2)	DTT	CHRNB2	7.10E-08	-0.15	-0.85
Neuronal acetylcholine receptor alpha-4 (CHRNA4)	DTT	CHRNA4	3.51E-10	-0.15	-0.61

Molecular Expression Atlas (MEA)

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References

1	Synthesis and characterization of in vitro and in vivo profiles of hydroxybupropion analogues: aids to smoking cessation. J Med Chem. 2010 Jun 24;53(12):4731-48.