Details of the Drug

General Information of Drug (ID: DM8Q2ZR)

Drug Name

WX-UK1

Synonyms

UKI-1; UNII-00LOF6890B; CHEMBL107955; WX-UK1; 00LOF6890B; 220355-63-5; Wx-uk1 free base; compound 2r-L; GTPL6498; BDBM23891; 3-amidinophenylalanine deriv., 35; ZINC4426028; AKOS030526723; CS-5726; HY-100415; 1-Piperazinecarboxylic acid, 4-((2S)-3-(3-(aminoiminomethyl)phenyl)-1-oxo-2-(((2,4,6-tris(1-methylethyl)phenyl)sulfonyl)amino)propyl)-, ethyl ester; ethyl 4-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate; ethyl 4-[(2S)-3-(3-carbamimidoylphenyl)-2-{[2,4,6

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Discontinued in Phase 1/2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

613.8

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C32H47N5O5S
IUPAC Name: ethyl 4-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C(CC2=CC(=CC=C2)C(=N)N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)
InChIKey: ISJSHQTWOHGCMM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9895194
UNII: UJ925Q0P3B
DrugBank ID: DB05476
TTD ID: D08INO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Urokinase-type plasminogen activator (PLAU)	TTGY7WI	UROK_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Urokinase-type plasminogen activator (PLAU)	DTT	PLAU	5.32E-70	1.07	1.82

Molecular Expression Atlas (MEA)

MEA Detail

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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: 6498).
2	Inhibition of the invasion capacity of carcinoma cells by WX-UK1, a novel synthetic inhibitor of the urokinase-type plasminogen activator system. Int J Cancer. 2004 Jul 20;110(6):815-24.