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
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL20240
CAS Number
179755-65-8
TTD ID
D0J9UI
VARIDT ID
DR00747
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.