Details of the Drug

General Information of Drug (ID: DMJH2AC)

Drug Name
SPD-557
Synonyms M-0003; Gastroprokinetic compound (gastroparesis), Janssen; Gastroprokinetic compound (gastroparesis), Movetis
Indication
Disease Entry ICD 11 Status REF
Diabetic gastroparesis DA41.00 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 425.9
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H32ClN3O4
IUPAC Name
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
Canonical SMILES
CC1(CC2=C(O1)C(=CC(=C2N)Cl)C(=O)NC[C@@H]3CCN(C[C@H]3O)CCCOC)C
InChI
InChI=1S/C21H32ClN3O4/c1-21(2)10-15-18(23)16(22)9-14(19(15)29-21)20(27)24-11-13-5-7-25(12-17(13)26)6-4-8-28-3/h9,13,17,26H,4-8,10-12,23H2,1-3H3,(H,24,27)/t13-,17+/m0/s1
InChIKey
FOUUNSGQVBGYQM-SUMWQHHRSA-N
Cross-matching ID
PubChem CID
9823762
CAS Number
219984-49-3
TTD ID
D06HCF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 4 receptor (HTR4) TT07C3Y 5HT4R_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Diabetic gastroparesis
ICD Disease Classification DA41.00
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 4 receptor (HTR4) DTT HTR4 6.16E-01 -0.03 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01370863) An Explorative Trial to Evaluate the Pharmacodynamic Effect of SPD557 on Reflux Parameters in Refractory GERD Patients. U.S. National Institutes of Health.
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: 9).