Details of the Drug

General Information of Drug (ID: DM7VGOC)

Drug Name
Ym60828
Synonyms
YM-60828; YM 60828; 201933-41-7; CHEMBL20240; 179755-65-8; {[(7-Carbamimidoylnaphthalen-2-Yl)methyl][4-({1-[(1e)-Ethanimidoyl]piperidin-4-Yl}oxy)phenyl]sulfamoyl}acetic Acid; SCHEMBL676753; DTXSID80430967; ZINC3952416; BDBM50084617; ACM179755658; KB-81529; FT-0675886; 2-[[[[7-(Aminoiminomethyl)-2-naphthalenyl]methyl][4-[[1-(1-iminoethyl)-4-piperidinyl]oxy]phenyl]amino]sulfonyl]acetic Acid Dihydrochloride; [[4-[(1-Acetimidoylpiperidin-4-yl)oxy]phenyl][(7-amidino-2-naphthyl)methyl]sulfamoyl]acetic acid; 0CB
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 537.6
Topological Polar Surface Area (xlogp) 2.5
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C27H31N5O5S
IUPAC Name
2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
Canonical SMILES
CC(=N)N1CCC(CC1)OC2=CC=C(C=C2)N(CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)S(=O)(=O)CC(=O)O
InChI
InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)
InChIKey
NPBKHEMDWREFJJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9807238
CAS Number
179755-65-8
TTD ID
D0J9UI
VARIDT ID
DR00747

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 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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 Novel approaches to the treatment of thrombosis. Trends Pharmacol Sci. 2002 Jan;23(1):25-32.
2 Pfizer. Product Development Pipeline. March 31 2009.
3 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
4 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).
5 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
6 Company report (Portola)
7 Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
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.