Details of the Drug

General Information of Drug (ID: DMR6P8T)

Drug Name
US9346821, B-13
Synonyms CHEMBL3890156; SCHEMBL17771462; BDBM234246; US9346821, B-13
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 506.5
Logarithm of the Partition Coefficient (xlogp) -1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C22H23FN4O7S
IUPAC Name
(2S)-2-[[(2R)-1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
Canonical SMILES
C1C[C@@H](N(C1)CC2=CC=C(S2)C(=O)OC3=C(C=C(C=C3)C(=N)N)F)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C22H23FN4O7S/c23-13-8-11(19(24)25)3-5-16(13)34-22(33)17-6-4-12(35-17)10-27-7-1-2-15(27)20(30)26-14(21(31)32)9-18(28)29/h3-6,8,14-15H,1-2,7,9-10H2,(H3,24,25)(H,26,30)(H,28,29)(H,31,32)/t14-,15+/m0/s1
InChIKey
CEBSLTBKCPYKRD-LSDHHAIUSA-N
Cross-matching ID
PubChem CID
71491842
ChEBI ID
CHEMBL3890156
TTD ID
D09VFP
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Enteropeptidase (TMPRSS15) TTXL0GC ENTK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Heterocyclic carboxylic acid ester derivative. US9346821.