General Information of Drug (ID: DMI9NZ3)

Drug Name
E2101
Synonyms
UNII-7X2U66KMP7; 7X2U66KMP7; E2101; SCHEMBL4081913; L001631; 1H-Indole-6-acetamide, 1-(1-(2-(2-fluorophenyl)ethyl)-4-piperidinyl)-N-methyl-; 1-(1-(2-(2-Fluorophenyl)ethyl)-4-piperidinyl)-N-methyl-1H-indole-6-acetamide
Indication
Disease Entry ICD 11 Status REF
Cervical dystonia 8A02.0Y Discontinued in Phase 1 [1]
Spasm MB47.3 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 393.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C24H28FN3O
IUPAC Name
2-[1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide
Canonical SMILES
CNC(=O)CC1=CC2=C(C=C1)C=CN2C3CCN(CC3)CCC4=CC=CC=C4F
InChI
InChI=1S/C24H28FN3O/c1-26-24(29)17-18-6-7-20-9-15-28(23(20)16-18)21-10-13-27(14-11-21)12-8-19-4-2-3-5-22(19)25/h2-7,9,15-16,21H,8,10-14,17H2,1H3,(H,26,29)
InChIKey
CQEOXWCXSBFJMB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9908587
CAS Number
265667-22-9
TTD ID
D05DSK
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cervical dystonia
ICD Disease Classification 8A02.0Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
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 800013610)
2 In vitro interactions between a potential muscle relaxant E2101 and human cytochromes P450. Drug Metab Dispos. 2002 Jul;30(7):805-13.