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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.