Details of the Drug

General Information of Drug (ID: DMUS7EH)

Drug Name

[3H]SB-733993

Synonyms

[3H]-(2R)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxy-S-(naphthalen-1-yl)propane-1-sulfonamido ; [3H]-SB-733993

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): 0

Molecular Weight (mw)

378.5

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H28N2O3S
IUPAC Name: N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-tritionaphthalene-1-sulfonamide
Canonical SMILES: [3H]C1=CC=C(C2=CC=CC=C12)S(=O)(=O)NC[C@H](CN3[C@@H](CCC[C@@H]3C)C)O
InChI: InChI=1S/C20H28N2O3S/c1-15-7-5-8-16(2)22(15)14-18(23)13-21-26(24,25)20-12-6-10-17-9-3-4-11-19(17)20/h3-4,6,9-12,15-16,18,21,23H,5,7-8,13-14H2,1-2H3/t15-,16+,18-/m1/s1/i10T
InChIKey: GJXFPIGLCXZHTN-LDHSEPLKSA-N

Cross-matching ID

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)

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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
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)

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: 4491).
2	Pharmacological characterisation of the GlyT-1 glycine transporter using two novel radioligands. Neuropharmacology. 2010 Nov;59(6):558-65.