Details of the Drug

General Information of Drug (ID: DMS31H9)

• Drug Name: 5-(1,1-dimethyl-heptyl)-2-pyridin-3-yl-phenol
• Synonyms: CHEMBL234207; 5-(1,1-dimethyl-heptyl)-2-pyridin-3-yl-phenol; SCHEMBL4888568; OYBDWAVFBKZYIO-UHFFFAOYSA-N; BDBM50213139; 5-(1,1-Dimethylheptyl)-2-pyridin-3-yl phenol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 297.4
  Logarithm of the Partition Coefficient (xlogp); 6.5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C20H27NO
  IUPAC Name: 5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol
  Canonical SMILES: CCCCCCC(C)(C)C1=CC(=C(C=C1)C2=CN=CC=C2)O
  InChI: InChI=1S/C20H27NO/c1-4-5-6-7-12-20(2,3)17-10-11-18(19(22)14-17)16-9-8-13-21-15-16/h8-11,13-15,22H,4-7,12H2,1-3H3
  InChIKey: OYBDWAVFBKZYIO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11551123
  TTD ID: D02POA

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	Inhibitor	[1]
Cannabinoid receptor 2 (CB2)	TTMSFAW	CNR2_HUMAN	Inhibitor	[1]

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

References

• [1] Biaryl cannabinoid mimetics--synthesis and structure-activity relationship. Bioorg Med Chem Lett. 2007 Jul 1;17(13):3652-6.