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
• #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 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

References

• [1] The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.