Details of the Drug

General Information of Drug (ID: DMGZPX6)

Drug Name

PI-88

Synonyms

CHEMBL603733

Indication

Disease Entry	ICD 11	Status	REF
Hepatocellular carcinoma	2C12.02	Phase 3	[1]
Prostate cancer	2C82.0	Phase 2	[1]

Therapeutic Class

Anticancer Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

2516.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

30

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

77

Chemical Identifiers

Formula: C30H35Na15O77PS16-3
IUPAC Name: pentadecasodium;[(2R,3R,4S,5S,6R)-6-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-3,5-disulfonatooxy-2-(sulfonatooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trisulfonatooxyoxan-2-yl]methyl phosphate
Canonical SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2OS(=O)(=O)[O-])O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3OS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4OS(=O)(=O)[O-])O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C30H53O77PS16.15Na/c31-108(32,33)82-1-6-14(99-116(55,56)57)20(102-119(64,65)66)25(106-123(76,77)78)29(87-6)94-17-12(97-114(49,50)51)8(3-84-110(37,38)39)89-27(23(17)104-121(70,71)72)92-16-11(96-113(46,47)48)7(2-83-109(34,35)36)88-26(22(16)103-120(67,68)69)93-18-13(98-115(52,53)54)9(4-85-111(40,41)42)90-28(24(18)105-122(73,74)75)95-21-19(101-118(61,62)63)15(100-117(58,59)60)10(5-86-112(43,44)45)91-30(21)107-124(79,80)81;;;;;;;;;;;;;;;/h6-30H,1-5H2,(H2,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(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);;;;;;;;;;;;;;;/q;15*+1/p-18/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-;;;;;;;;;;;;;;;/m1.............../s1
InChIKey: FIYNUMVQYZZZCH-JSZMYKOGSA-A