Details of the Drug

General Information of Drug (ID: DM7YWVT)

Drug Name

PRX-321

Synonyms

Silybin B; Milk thistle; 142797-34-0; UNII-853OHH1429; Flavobion; Legalon 70; 853OHH1429; CCRIS 7096; Wild Artichoke; Silybum marianum; Silybin A and B; Milk thistle [NF]; Silymarin + Melatonin; AC1LU7MH; UNII-U946SH95EE; Milk Thistle (Silybum marianum) Extract or Powder; SCHEMBL751461; Silybin B, analytical standard; U946SH95EE; CHEMBL592675; Milk Thistle (Silybum marianum) Extract or Powder [seed]; DTXSID30858697; SEBFKMXJBCUCAI-WAABAYLZSA-N; MolPort-039-139-345; ZINC1530850; BDBM50088491; 2717AH; AKOS015912848

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 2	[1]
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Therapeutic Class

Anticancer Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

482.4

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C25H22O10
IUPAC Name: (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Canonical SMILES: COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
InChI: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1
InChIKey: SEBFKMXJBCUCAI-WAABAYLZSA-N

Cross-matching ID

PubChem CID: 1548994
CAS Number: 65666-07-1
UNII: U946SH95EE
DrugBank ID: DB14375
TTD ID: D0C5VQ
VARIDT ID: DR00878

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Interleukin 4 receptor alpha (IL4R)	TTDWHC3	IL4RA_HUMAN	Agonist	[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
Interleukin 4 receptor alpha (IL4R)	DTT	IL4R	1.48E-08	0.76	3.74

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT00797940) Convection Enhanced Localized Administration of PRX321 With Real-time Imaging for Therapy of Recurrent Glioblastoma (CLARITY-1). U.S. National Institutes of Health.
2	Convection-enhanced drug delivery of interleukin-4 Pseudomonas exotoxin (PRX321): increased distribution and magnetic resonance monitoring. J Pharmacol Exp Ther. 2009 Aug;330(2):520-5.