Details of the Drug

General Information of Drug (ID: DMC6KYF)

Drug Name

WAY 100135

Synonyms

CHEMBL38288; (2S)-N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide; Tocris-1253; AC1O7GY4; GTPL126; SCHEMBL4087689; BDBM82369; ZINC52957106; BDBM50047471; NCGC00025081-01; AJ-112145; CAS_133025-23-7; (s)-N-t-butyl-3-(4-(2-methoxyphenyl)-piperazin-1-yl)-2-phenylpropanamide; (S)-N-tert-Butyl-2-phenyl-3-[4-(2-methoxyphenyl)piperazino]propanamide

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)

395.5

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H33N3O2
IUPAC Name: N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
Canonical SMILES: CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3
InChI: InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)
InChIKey: UMTDAKAAYOXIKU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 115111
ChEBI ID: CHEBI:104131
CAS Number: 133025-23-7
TTD ID: D0XK0T

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	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
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	Influence of 5-HT1A receptor antagonism on plus-maze behaviour in mice. II. WAY 100635, SDZ 216-525 and NAN-190. Pharmacol Biochem Behav. 1997 Oct;58(2):593-603.