Details of the Drug

General Information of Drug (ID: DMX4RJ8)

Drug Name

[3H]N-methyl-SSR504734

Synonyms

2-Chloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl](phenyl)methyl]-3-(trifluoromethyl)benzamide; CHEMBL1939495; N-methyl-SSR504734; 2-chloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl](phenyl)methyl]-3-(trifluoromethyl)benzamide; [3H]-N-methyl-SSR504734; SCHEMBL4245201; GTPL4603; GTPL4604; [3H]-N-methyl-SSR504734

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

410.9

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H22ClF3N2O
IUPAC Name: 2-chloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
Canonical SMILES: CN1CCCC[C@H]1[C@H](C2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)C(F)(F)F)Cl
InChI: InChI=1S/C21H22ClF3N2O/c1-27-13-6-5-12-17(27)19(14-8-3-2-4-9-14)26-20(28)15-10-7-11-16(18(15)22)21(23,24)25/h2-4,7-11,17,19H,5-6,12-13H2,1H3,(H,26,28)/t17-,19-/m0/s1
InChIKey: XPXKFXNVIAOBEI-HKUYNNGSSA-N

Cross-matching ID

PubChem CID: 11704260
TTD ID: D0GI5V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycine transporter GlyT-1 (SLC6A9)	TTHJTF7	SC6A9_HUMAN	Modulator	[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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glycine transporter GlyT-1 (SLC6A9)	DTT	SLC6A9	4.94E-01	-0.09	-0.34
Glycine transporter GlyT-1 (SLC6A9)	DTT	SLC6A9	1.64E-01	-0.03	-0.17

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4603).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 935).