Details of the Drug

General Information of Drug (ID: DM39HCU)

Drug Name	PMID29649907-Compound-33
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 2	Molecular Weight (mw)	519.7
	Logarithm of the Partition Coefficient (xlogp)	7.1
	Rotatable Bond Count (rotbonds)	8
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C34H37N3O2 IUPAC Name N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-(5-methoxypyridin-3-yl)phenyl]cyclohexanecarboxamide Canonical SMILES CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)C4=CC(=CN=C4)OC)C(=O)C5CCCCC5 InChI InChI=1S/C34H37N3O2/c1-36(2)31-18-16-27(17-19-31)26-14-12-25(13-15-26)24-37(34(38)28-8-5-4-6-9-28)32-11-7-10-29(20-32)30-21-33(39-3)23-35-22-30/h7,10-23,28H,4-6,8-9,24H2,1-3H3 InChIKey GNROXEVONXEHCJ-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 126696428 TTD ID D0F5MF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Farnesoid X-activated receptor (FXR)	TTS4UGC	NR1H4_HUMAN	Agonist	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Farnesoid X-activated receptor (FXR)	DTT	NR1H4	5.72E-01	0.39	1.68

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Farnesoid X receptor modulators 2014-present: a patent review.Expert Opin Ther Pat. 2018 May;28(5):351-364.