Details of the Drug

General Information of Drug (ID: DM2O8SF)

Drug Name

SC-53116

Synonyms

SC-53116; SC 53116; CHEMBL34291; SC53116; 4-amino-5-chloro-N-[[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl]-2-methoxybenzamide; 141196-99-8; PDSP2_001604; AC1L30TD; GTPL238; SCHEMBL678624; ZINC3790774; BDBM50005833; SC49518; 4-Amino-5-chloro-N-((hexahydro-1H-pyrrolizin-1-yl)methyl)-2-methoxybenzamide hydrochloride; 4-Amino-5-chloro-N-((hexahydro-1H-pyrrolizin-1-yl)methyl)-2-methoxybenzamide (1S-cis)-; (1S-cis)-4-Amino-5-chloro-N-((hexahydro-1H-pyrrolizin-1-yl)methyl)-2-methoxybenzamide; NCGC00408826-01

Indication

Disease Entry	ICD 11	Status	REF
Gastric motility disorder	DA21	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

323.82

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H22ClN3O2
IUPAC Name: 4-amino-5-chloro-N-[[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl]-2-methoxybenzamide
Canonical SMILES: COC1=CC(=C(C=C1C(=O)NC[C@@H]2CCN3[C@H]2CCC3)Cl)N
InChI: InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-9-10-4-6-20-5-2-3-14(10)20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)/t10-,14-/m0/s1
InChIKey: GAYSOZKZPOVDSB-HZMBPMFUSA-N

Cross-matching ID

PubChem CID: 132337
CAS Number: 141196-99-8
TTD ID: D0ZG9N

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	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Gastric motility disorder

ICD Disease Classification

DA21

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)

MEA Detail

Jump to Detail Molecular Expression 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: 238).
2	Bridgehead-methyl analog of SC-53116 as a 5-HT4 agonist. Bioorg Med Chem Lett. 2004 Jun 21;14(12):3073-5.