Details of the Drug

General Information of Drug (ID: DMP6I98)

Drug Name
CID16197121
Synonyms
MLS000766570; SMR000441998; CID16197121; GTPL8579; CHEMBL1302410; cid_16197121; BDBM114082; HMS2226B08; (4R,5S,6S)-4-(1-benzothiophen-3-yl)-6-ethoxy-5-(3-hydroxypropyl)-N-phenyl-5,6-dihydro-4H-pyran-2-carboxamide; (2S,3S,4R)-4-(benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide; (2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-oxidanylpropyl)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
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): 0 Molecular Weight (mw) 437.6
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H27NO4S
IUPAC Name
(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
Canonical SMILES
CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)NC2=CC=CC=C2)C3=CSC4=CC=CC=C43)CCCO
InChI
InChI=1S/C25H27NO4S/c1-2-29-25-19(12-8-14-27)20(21-16-31-23-13-7-6-11-18(21)23)15-22(30-25)24(28)26-17-9-4-3-5-10-17/h3-7,9-11,13,15-16,19-20,25,27H,2,8,12,14H2,1H3,(H,26,28)/t19-,20+,25-/m0/s1
InChIKey
DPIFUIZFNOZKRB-DFIYOIEZSA-N
Cross-matching ID
PubChem CID
16197121
ChEBI ID
CHEMBL1302410
TTD ID
D0E2SI
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
Ras converting CAAX endopeptidase 1 (RCE1) TT2AP5B FACE2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8579).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2412).