Details of the Drug

General Information of Drug (ID: DMCXMQJ)

Drug Name
O-1812
Synonyms O1812
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): 2 Molecular Weight (mw) 414.6
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H42N2O2
IUPAC Name
(5Z,8Z,11Z,14Z)-20-cyano-N-[(2R)-1-hydroxypropan-2-yl]-16,16-dimethylicosa-5,8,11,14-tetraenamide
Canonical SMILES
C[C@H](CO)NC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C(C)(C)CCCCC#N
InChI
InChI=1S/C26H42N2O2/c1-24(23-29)28-25(30)19-15-12-10-8-6-4-5-7-9-11-13-16-20-26(2,3)21-17-14-18-22-27/h4-5,8-11,16,20,24,29H,6-7,12-15,17-19,21,23H2,1-3H3,(H,28,30)/b5-4-,10-8-,11-9-,20-16-/t24-/m1/s1
InChIKey
WZQHSBKOWZOASP-QLZKPENWSA-N
Cross-matching ID
PubChem CID
9823107
CAS Number
342882-77-3
TTD ID
D09LVP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
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. (Ligand id: 732).
2 Highly selective CB(1) cannabinoid receptor ligands and novel CB(1)/VR(1) vanilloid receptor "hybrid" ligands. Biochem Biophys Res Commun. 2001 Feb 23;281(2):444-51.