Details of the Drug

General Information of Drug (ID: DML4UMT)

Drug Name

GW-8510

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)

449.5

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C21H15N5O3S2
IUPAC Name: 4-[(7-hydroxy-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide
Canonical SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=CC3=C(NC4=C3C5=C(C=C4)N=CS5)O
InChI: InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,25,27H,(H,22,26)
InChIKey: CDNIYBIKHDLGMT-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
E3 ubiquitin-protein ligase XIAP	OT24GP9B	XIAP_HUMAN	Gene/Protein Processing	[2]
Insulin (INS)	OTZ85PDU	INS_HUMAN	Protein Interaction/Cellular Processes	[3]

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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
Cyclin-dependent kinase 2 (CDK2)	DTT	CDK2	2.28E-06	0.12	0.19

Molecular Expression Atlas (MEA)

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References

1	Discovery and in vitro evaluation of potent TrkA kinase inhibitors: oxindole and aza-oxindoles. Bioorg Med Chem Lett. 2004 Feb 23;14(4):953-7.
2	Downregulation of XIAP and induction of apoptosis by the synthetic cyclin-dependent kinase inhibitor GW8510 in non-small cell lung cancer cells. Cancer Biol Ther. 2006 Feb;5(2):165-70. doi: 10.4161/cbt.5.2.2316. Epub 2006 Feb 10.
3	GW8510 increases insulin expression in pancreatic alpha cells through activation of p53 transcriptional activity. PLoS One. 2012;7(1):e28808. doi: 10.1371/journal.pone.0028808. Epub 2012 Jan 5.