Details of the Drug

General Information of Drug (ID: DMTUHWM)

Drug Name

Esreboxetine

Synonyms

(S,S)-reboxetine; 98819-76-2; UNII-L8S50ZY490; PNU-165442G; L8S50ZY490; Norebox; Davedax; Solvex; (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine; (2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine; (2S)-2-[(S)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine; Prolift; Esreboxetine [USAN:INN]; Esreboxetine (USAN/INN); (S,S)-( )-Reboxetine; S-Reboxetine; PNU 165442g; 2-((2-ethoxyphenoxy)benzyl)morpholine methanesulfonate; Tocris-1982; NCGC00025335-01; SCHEMBL34534; Reboxetine mesylate; (+-)-(2R*)-2-((alphaR*)-alpha-(o-Ethoxyphenoxy)benzyl)morpholine; (S,S)-Reboxetine

Indication

Disease Entry	ICD 11	Status	REF
Fibromyalgia	MG30.01	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

313.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H23NO3
IUPAC Name: (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
Canonical SMILES: CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3
InChI: InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N

Cross-matching ID

PubChem CID: 65856
ChEBI ID: CHEBI:125535
CAS Number: 98819-76-2
UNII: L8S50ZY490
DrugBank ID: DB12395
TTD ID: D01NJT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Blocker	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Fibromyalgia

ICD Disease Classification

MG30.01

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Norepinephrine transporter (NET)	DTT	SLC6A2	7.05E-01	7.02E-03	0.07

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800040151)
2	Pfizer. Product Development Pipeline. March 31 2009.