Details of the Drug

General Information of Drug (ID: DMN0D14)

Drug Name
PhSO2-Gly-(Me-Gly)-Arg-(2-thiazole)
Synonyms CHEMBL403629
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): 2 Molecular Weight (mw) 509.6
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H27N7O5S2
IUPAC Name
2-(benzenesulfonamido)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide
Canonical SMILES
CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)C1=NC=CS1)C(=O)CNS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H27N7O5S2/c1-27(17(29)12-25-34(31,32)14-6-3-2-4-7-14)13-16(28)26-15(8-5-9-24-20(21)22)18(30)19-23-10-11-33-19/h2-4,6-7,10-11,15,25H,5,8-9,12-13H2,1H3,(H,26,28)(H4,21,22,24)/t15-/m0/s1
InChIKey
GJNJUHMPYZAMBU-HNNXBMFYSA-N
Cross-matching ID
PubChem CID
44453269
TTD ID
D0FV9Y

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 Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality. Bioorg Med Chem. 2008 Feb 15;16(4):1562-95.