Details of the Drug

General Information of Drug (ID: DM8YUW6)

Drug Name
[3H]HU-243
Synonyms
140835-18-3; (3H)HU 243; (6aR,8S,9S,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-8,9-ditritio-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol; AC1MIXOL; 3-Dimethylheptyl-11-hydroxyhexahydrocannabinol; BCP9000763; 6H-Dibenzo(b,d)pyran-8-t-9-methanol, 3-(1,1-dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-9-t-1-hydroxy-6,6-diemthyl-, (6aR-(6aalpha,8beta,9alpha,10abeta))-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 392.6
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C25H40O3
IUPAC Name
(6aR,9R,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-8,9-ditritio-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol
Canonical SMILES
[3H]C1C[C@@H]2[C@@H](C[C@]1([3H])CO)C3=C(C=C(C=C3OC2(C)C)C(C)(C)CCCCCC)O
InChI
InChI=1S/C25H40O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h14-15,17,19-20,26-27H,6-13,16H2,1-5H3/t17-,19-,20-/m1/s1/i10T,17T/t10?,17-,19-,20-
InChIKey
MVEVPDCVOXJVBD-AENGYHINSA-N
Cross-matching ID
PubChem CID
73754997
TTD ID
D0K8VR

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]
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_HUMAN Agonist [3]
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: 735).
2 A novel probe for the cannabinoid receptor. J Med Chem. 1992 May 29;35(11):2065-9.
3 The peripheral cannabinoid receptor: adenylate cyclase inhibition and G protein coupling. FEBS Lett. 1995 Nov 13;375(1-2):143-7.