Details of the Drug

General Information of Drug (ID: DMJPD06)

Drug Name
Lmw heparin
Synonyms Fragmin; Heparinin; MolPort-042-652-620; Logiparin (TN); Sandoparin (TN)
Indication
Disease Entry ICD 11 Status REF
Coagulation defect 3B10.0 Approved [1]
Hematologic disease 3C0Z Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 591.5
Topological Polar Surface Area (xlogp) -5.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 21
Chemical Identifiers
Formula
C12H17NO20S3-4
IUPAC Name
(4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
Canonical SMILES
C([C@@H]1C([C@@H](C(C(O1)O)NS(=O)(=O)[O-])O)O[C@H]2C([C@H](C(C(O2)C(=O)[O-])O)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-]
InChI
InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/t2-,3?,4-,5?,6+,7?,8?,9?,11?,12-/m1/s1
InChIKey
OHJKXVLJWUPWQG-IUYNYSEKSA-J
Cross-matching ID
PubChem CID
25244225
TTD ID
D08PSU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor Xa (F10) TTCIHJA FA10_HUMAN Modulator [2], [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Coagulation defect
ICD Disease Classification 3B10.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Coagulation factor Xa (F10) DTT F10 4.84E-02 -0.28 -0.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
3 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
4 Pfizer. Product Development Pipeline. March 31 2009.
5 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2359).
6 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
7 Company report (Portola)
8 Serum zinc concentrations: contamination from laboratory equipment. JPEN J Parenter Enteral Nutr. 1979 May-Jun;3(3):179-81.
9 Biochemistry and clinical pharmacology of new anticoagulant agents. Pathophysiol Haemost Thromb. 2002 Sep-Dec;32(5-6):218-24.
10 Effect of factor X inhibition on coagulation activation and cytokine induction in human systemic inflammation. J Infect Dis. 2002 Nov 1;186(9):1270-6.
11 Haemophilia B: Christmas disease. Expert Opin Pharmacother. 2005 Aug;6(9):1517-24.