Details of the Drug

General Information of Drug (ID: DMVI4JG)

• Drug Name: GNF-PF-5188
• Synonyms: GNF-PF-5188; CHEMBL525381; BAS 02081013; AC1MJHV1; HMS1682E16; ZINC4976718; BDBM50265648; AKOS000639707; 8-hexyl-3,5,5-trimethyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-10-ol; 8-Hexyl-3,5,5-trimethyl-1,3,4,5-tetrahydro-2H-chromeno[3,4-c]pyridin-10-ol

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 329.5
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C21H31NO2
  IUPAC Name: 8-hexyl-3,5,5-trimethyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-10-ol
  Canonical SMILES: CCCCCCC1=CC(=C2C3=C(CN(CC3)C)C(OC2=C1)(C)C)O
  InChI: InChI=1S/C21H31NO2/c1-5-6-7-8-9-15-12-18(23)20-16-10-11-22(4)14-17(16)21(2,3)24-19(20)13-15/h12-13,23H,5-11,14H2,1-4H3
  InChIKey: CXLQUCPRQKBNSP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3137700
  TTD ID: D0R1UA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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 2 (CB2)	DTT	CNR2	3.82E-02	-0.43	-1.18

References

• [1] Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow. J Med Chem. 2009 Jan 22;52(2):369-78.