Details of the Drug

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]
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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)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.