Details of the Drug

General Information of Drug (ID: DM460D1)

Drug Name	PMID27336223-Compound-8
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	310.4
	Logarithm of the Partition Coefficient (xlogp)	7.8
	Rotatable Bond Count (rotbonds)	9
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	2
Chemical Identifiers	Formula C21H26O2 IUPAC Name 4-(4-octylphenyl)benzoic acid Canonical SMILES CCCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O InChI InChI=1S/C21H26O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23/h9-16H,2-8H2,1H3,(H,22,23) InChIKey HXBKPYIEQLLNBK-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 1714884 ChEBI ID CHEBI:95048 CAS Number 59662-49-6 TTD ID D0M5EC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Retinoic acid receptor beta (RARB)	TTISP28	RARB_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Retinoic acid receptor beta (RARB)	DTT	RARB	9.92E-02	-0.05	-0.21

Molecular Expression Atlas (MEA)

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References

1	Therapeutic use of selective synthetic ligands for retinoic acid receptors: a patent review.Expert Opin Ther Pat. 2016 Aug;26(8):957-71.