Details of the Drug

General Information of Drug (ID: DMKPAOD)

Drug Name
DA-6886
Synonyms 5-HT4 agonist (IBS-c), Dong-A
Indication
Disease Entry ICD 11 Status REF
Irritable bowel syndrome DD91.0 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 406.9
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H27ClN6O2
IUPAC Name
4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide
Canonical SMILES
COC1=CC(=C(C=C1C(=O)NCC2CCN(CC2)CCCN3C=CN=N3)Cl)N
InChI
InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)
InChIKey
AULLTYAISZREAX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
54575171
CAS Number
1342815-16-0
DrugBank ID
DB12853
TTD ID
D00ZGF

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 Irritable bowel syndrome
ICD Disease Classification DD91.0
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 (NCT01633723) Phase I Clinical Trial of DA-6886 in Healthy Male Subjects. 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).