Details of the Drug

General Information of Drug (ID: DM3G4JD)

Drug Name
CBD cannabis derivative
Synonyms AC1L5AAH; (6,6-dimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 5-(diethylamino)pentanoate
Indication
Disease Entry ICD 11 Status REF
Schizophrenia 6A20 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 511.8
Logarithm of the Partition Coefficient (xlogp) 8.9
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C33H53NO3
IUPAC Name
(6,6-dimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 5-(diethylamino)pentanoate
Canonical SMILES
CCCCCCCC(C)C1=CC2=C(C3=C(CCCC3)C(O2)(C)C)C(=C1)OC(=O)CCCCN(CC)CC
InChI
InChI=1S/C33H53NO3/c1-7-10-11-12-13-18-25(4)26-23-29(36-31(35)21-16-17-22-34(8-2)9-3)32-27-19-14-15-20-28(27)33(5,6)37-30(32)24-26/h23-25H,7-22H2,1-6H3
InChIKey
LKZQTNSAWVCNMU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
173616
TTD ID
D0M7LQ

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 Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 06 Mental, behavioural or neurodevelopmental disorder
Disease Class ICD-11: 6A20 Schizophrenia
The Studied Tissue Pre-frontal cortex
The Studied Disease Schizophrenia [ICD-11:6A20]
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 The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.