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]
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
CHEMBL180101
CAS Number
98819-76-2
UNII
L8S50ZY490
DrugBank ID
DB12395
TTD ID
D01NJT
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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) 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.