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]
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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
TTD ID: D0E2SI

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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).