Details of the Drug

General Information of Drug (ID: DMK0YP7)

Drug Name
R-1
Synonyms IBS therapeutics, Pharmagene; Irritable bowel syndrome therapeutics, Pharmagene; PGN-1091; PGN-1164; R-1 (IBS); R-1(IBS), Asterand; R-1 (IBS), Pharmagene; 5HT 2b antagonist (IBS), Pharmagene
Indication
Disease Entry ICD 11 Status REF
Irritable bowel syndrome DD91.0 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 650.8
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C32H58O13
IUPAC Name
3-[3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoyloxy]decanoic acid
Canonical SMILES
CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O
InChI
InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)/t19-,20-,21?,22?,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1
InChIKey
FCBUKWWQSZQDDI-SESCQDRSSA-N
Cross-matching ID
PubChem CID
5458394
ChEBI ID
CHEMBL62570
CAS Number
4348-76-9
TTD ID
D0Y4WR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Antagonist [1]
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 2B receptor (HTR2B) DTT HTR2B 2.08E-01 -0.05 -0.23
Molecular Expression Atlas (MEA) 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. (Target id: 7).