Details of the Drug

General Information of Drug (ID: DMEI0S7)

Drug Name
PNU-142372
Synonyms
PNU-142372; 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE; CHEMBL290140; 1usn; IN9; AC1N9ZM3; BDBM50076341; DB07988; 2,3,4,5,6-pentafluoro-N-methyl-Nalpha-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide; (2S)-N-methyl-3-(pentafluorophenyl)-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide; (2S)-N-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
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): 0 Molecular Weight (mw) 427.4
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C13H10F5N5O2S2
IUPAC Name
(2S)-N-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
Canonical SMILES
CNC(=O)[C@H](CC1=C(C(=C(C(=C1F)F)F)F)F)NC(=O)NC2=NNC(=S)S2
InChI
InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
InChIKey
HZAXNPDJVFUGDS-BYPYZUCNSA-N
Cross-matching ID
PubChem CID
4369080
DrugBank ID
DB07988
TTD ID
D0W3ME

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-3 (MMP-3) TTUZ2L5 MMP3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Protease inhibitors: synthesis of matrix metalloproteinase and bacterial collagenase inhibitors incorporating 5-amino-2-mercapto-1,3,4-thiadiazole ... Bioorg Med Chem Lett. 2002 Oct 7;12(19):2667-72.