Details of the Drug

General Information of Drug (ID: DMGQE1B)

Drug Name
L-366,509
Synonyms L-366509
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 459.6
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H33NO5S
IUPAC Name
2-[2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetic acid
Canonical SMILES
CC1(C2CCC1(C(C2)(CC(=O)O)O)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)C
InChI
InChI=1S/C25H33NO5S/c1-22(2)19-8-10-24(22,25(29,15-19)16-21(27)28)17-32(30,31)26-13-11-23(12-14-26)9-7-18-5-3-4-6-20(18)23/h3-7,9,19,29H,8,10-17H2,1-2H3,(H,27,28)
InChIKey
XKVDTEPESVJNPJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3083288
CAS Number
138382-23-7
TTD ID
D0D5QP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxytocin receptor (OTR) TTSCIUP OXYR_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) 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: 2242).
2 Characterization of the human oxytocin receptor stably expressed in 293 human embryonic kidney cells. Life Sci. 1995;57(24):2253-61.