Details of the Drug

General Information of Drug (ID: DMRLHNW)

Drug Name

Aprosulate sodium

Synonyms

Aprosulate; LW-10082; MW-2388

Indication

Disease Entry	ICD 11	Status	REF
Coagulation defect	3B10.0	Discontinued in Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

2387.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C27H34N2Na16O70S16
IUPAC Name: hexadecasodium;[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-6-oxo-1,2,4,5-tetrasulfonatooxy-6-[3-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]hexan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
Canonical SMILES: C(CNC(=O)[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])CNC(=O)[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C27H50N2O70S16.16Na/c30-24(20(96-112(68,69)70)16(92-108(56,57)58)12(10(88-104(44,45)46)6-82-102(38,39)40)86-26-22(98-114(74,75)76)18(94-110(62,63)64)14(90-106(50,51)52)8(84-26)4-80-100(32,33)34)28-2-1-3-29-25(31)21(97-113(71,72)73)17(93-109(59,60)61)13(11(89-105(47,48)49)7-83-103(41,42)43)87-27-23(99-115(77,78)79)19(95-111(65,66)67)15(91-107(53,54)55)9(85-27)5-81-101(35,36)37;;;;;;;;;;;;;;;;/h8-23,26-27H,1-7H2,(H,28,30)(H,29,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79);;;;;;;;;;;;;;;;/q;16*+1/p-16/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,26+,27+;;;;;;;;;;;;;;;;/m1................/s1
InChIKey: CXKOATPJKFZCEL-HPXJARCXSA-A

Cross-matching ID

PubChem CID: 72125
CAS Number: 123072-45-7
TTD ID: D02WQZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protease unspecific (PRO)	TTZBFA0	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002026)
2	Interaction between the sulfated lactobionic acid (LW 10082) and other antithrombotic agents in animal thrombosis model. Pol J Pharmacol. 1996 May-Jun;48(3):317-22.