Details of the Drug

General Information of Drug (ID: DM4BTH8)

Drug Name

GSK2330672

Indication

Disease Entry	ICD 11	Status	REF
Pruritus	EC90	Phase 2	[1]
Type-2 diabetes	5A11	Phase 2	[2]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

546.7

Logarithm of the Partition Coefficient (xlogp)

-1.6

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C28H38N2O7S
IUPAC Name: 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl]methylamino]pentanedioic acid
Canonical SMILES: CCCC[C@@]1(CS(=O)(=O)C2=C(C=C(C(=C2)CNC(CC(=O)O)CC(=O)O)OC)[C@H](N1)C3=CC=CC=C3)CC
InChI: InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1
InChIKey: CZGVOBIGEBDYTP-VSGBNLITSA-N

Cross-matching ID

Repurposed Drugs (RPD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ileal sodium/bile acid cotransporter (SLC10A2)	TTPI1M5	NTCP2_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Pruritus

ICD Disease Classification

EC90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Ileal sodium/bile acid cotransporter (SLC10A2)	DTT	SLC10A2	2.54E-01	-0.06	-0.17

Molecular Expression Atlas (MEA)

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	Discovery of a highly potent, nonabsorbable apical sodium-dependent bile acid transporter inhibitor (GSK2330672) for treatment of type 2 diabetes. J Med Chem. 2013 Jun 27;56(12):5094-114.