Details of the Drug

General Information of Drug (ID: DMIDQ8B)

Drug Name

GSK931145

Synonyms

GSK931145; GTPL4598

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)

350.5

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C23H30N2O
IUPAC Name: N-[(S)-[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide
Canonical SMILES: CC1=C(C(=CC=C1)C)C(=O)N[C@@H](C2=CC=CC=C2)C3(CCCC3)N(C)C
InChI: InChI=1S/C23H30N2O/c1-17-11-10-12-18(2)20(17)22(26)24-21(19-13-6-5-7-14-19)23(25(3)4)15-8-9-16-23/h5-7,10-14,21H,8-9,15-16H2,1-4H3,(H,24,26)/t21-/m0/s1
InChIKey: BMXRRRIDMAIEKX-NRFANRHFSA-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	Inhibitor	[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)

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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: 4598).
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).