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
  CAS Number: 1144492-69-2
  TTD ID: D04KNL

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.