Details of the Drug

General Information of Drug (ID: DM68D3O)

• Drug Name: PG-545
• Synonyms: PG-457; PG-500; PG-501; PG-502; PG-503; PG-504; PG-505; PG-506; PG-507; PG-508; PG-509; PG-510; PG-511; PG-512; PG-513; PG-514;PG-536; PG-546; PG-547; PG-554; PG-562; PG-500 series (heparan sulfate mimetics), Progen

Indication

Disease Entry	ICD 11	Status	REF
Ocular disease	1F00.1Z	Phase 1	[1]

• Drug Type: ?
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 2363.8
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 30
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 60
• Chemical Identifiers:
  Formula: C51H75Na13O60S13
  IUPAC Name: tridecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
  Canonical SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)[O-])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COS(=O)(=O)[O-])O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)[O-])O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
  InChI: InChI=1S/C51H88O60S13.13Na/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-17-25(13-15-50(24,4)29(26)14-16-51(27,28)5)95-46-42(108-121(79,80)81)38(104-117(67,68)69)34(30(96-46)18-91-112(52,53)54)100-47-43(109-122(82,83)84)39(105-118(70,71)72)35(31(97-47)19-92-113(55,56)57)101-48-44(110-123(85,86)87)40(106-119(73,74)75)36(32(98-48)20-93-114(58,59)60)102-49-45(111-124(88,89)90)41(107-120(76,77)78)37(103-116(64,65)66)33(99-49)21-94-115(61,62)63;;;;;;;;;;;;;/h22-49H,6-21H2,1-5H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90);;;;;;;;;;;;;/q;13*+1/p-13/t23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50+,51-;;;;;;;;;;;;;/m1............./s1
  InChIKey: PHIUHBOJEMIHQZ-YAPWIAIGSA-A
• Cross-matching ID:
  PubChem CID: 57412324
  ChEBI ID: CHEMBL2059499
  CAS Number: 1144492-69-2
  TTD ID: D04KNL
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Heparanase (HPSE)	TTR7GJO	HPSE_HUMAN	Modulator	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Ocular disease
• ICD Disease Classification: 1F00.1Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Heparanase (HPSE)	DTT	HPSE	8.10E-01	0.19	0.23

References

• [1] PG545, a dual heparanase and angiogenesis inhibitor, induces potent anti-tumour and anti-metastatic efficacy in preclinical models. Br J Cancer. 2011 Feb 15;104(4):635-42.