Details of the Drug

General Information of Drug (ID: DMPU5TC)

Drug Name
YM-96765
Synonyms SCHEMBL7334410
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
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) 1.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C26H31N7O4S
IUPAC Name
2-[[4-(4-carbamimidoyl-1,4-diazepan-1-yl)phenyl]-[(7-carbamimidoylnaphthalen-2-yl)methyl]sulfamoyl]acetic acid
Canonical SMILES
C1CN(CCN(C1)C(=N)N)C2=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/C26H31N7O4S/c27-25(28)20-5-4-19-3-2-18(14-21(19)15-20)16-33(38(36,37)17-24(34)35)23-8-6-22(7-9-23)31-10-1-11-32(13-12-31)26(29)30/h2-9,14-15H,1,10-13,16-17H2,(H3,27,28)(H3,29,30)(H,34,35)
InChIKey
WDFHCLOWHSYIFO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
102207029
TTD ID
D07NYR

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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 Synthesis and biological activity of novel 1,4-diazepane derivatives as factor Xa inhibitor with potent anticoagulant and antithrombotic activity. Bioorg Med Chem. 2004 May 1;12(9):2179-91.