Details of the Drug

General Information of Drug (ID: DM8PA2V)

Drug Name
PMID21741839C5
Synonyms GTPL8670; BDBM50324475; BJA
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 556.7
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H36N8O4S
IUPAC Name
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
Canonical SMILES
C1C[C@H](N(C1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)CC2=CC=CC=C2)C(=O)NCC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
InChIKey
QKFCYPKTTJCUSZ-YADHBBJMSA-N
Cross-matching ID
PubChem CID
46899577
ChEBI ID
CHEMBL1229259
TTD ID
D07ZRG
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
Airway trypsin-like protease (TMPRSS11D) TTWHYC8 TM11D_HUMAN Inhibitor [1]
Transmembrane protease serine 2 (TMPRSS2) TT1GM2Z TMPS2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Development of substrate analogue inhibitors for the human airway trypsin-like protease HAT. Bioorg Med Chem Lett. 2011 Aug 15;21(16):4860-4.