Details of the Drug

General Information of Drug (ID: DM9RD0C)

Drug Name

GW7647

Synonyms

GW-7647; GW 7647

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

502.8

Logarithm of the Partition Coefficient (xlogp)

8

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C29H46N2O3S
IUPAC Name: 2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid
Canonical SMILES: CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3
InChI: InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
InChIKey: PKNYXWMTHFMHKD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor alpha (PPARA)	TTJ584C	PPARA_HUMAN	Agonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
1-acyl-sn-glycerol-3-phosphate acyltransferase alpha (AGPAT1)	OTX65INE	PLCA_HUMAN	Gene/Protein Processing	[3]
1-acyl-sn-glycerol-3-phosphate acyltransferase beta (AGPAT2)	OT5I4Y9K	PLCB_HUMAN	Gene/Protein Processing	[3]
3-ketoacyl-CoA thiolase, mitochondrial (ACAA2)	OTGLVWOP	THIM_HUMAN	Gene/Protein Processing	[3]
3-ketoacyl-CoA thiolase, peroxisomal (ACAA1)	OTVKRET0	THIK_HUMAN	Gene/Protein Processing	[3]
Acetyl-coenzyme A thioesterase (ACOT12)	OTN4RQK8	ACO12_HUMAN	Gene/Protein Processing	[3]
Acyl-coenzyme A thioesterase 1 (ACOT1)	OTXFL7WM	ACOT1_HUMAN	Gene/Protein Processing	[3]
Apolipoprotein A-I (APOA1)	OT5THARI	APOA1_HUMAN	Gene/Protein Processing	[4]
Apolipoprotein A-V (APOA5)	OTEVKLVA	APOA5_HUMAN	Gene/Protein Processing	[3]
Apolipoprotein C-IV (APOC4)	OTE8ZUXY	APOC4_HUMAN	Gene/Protein Processing	[3]
ATP-dependent translocase ABCB1 (ABCB1)	OTEJROBO	MDR1_HUMAN	Gene/Protein Processing	[5]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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
Peroxisome proliferator-activated receptor alpha (PPARA)	DTT	PPARA	1.74E-01	-0.17	-0.3

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2674).
2	Identification of a subtype selective human PPARalpha agonist through parallel-array synthesis. Bioorg Med Chem Lett. 2001 May 7;11(9):1225-7.
3	Farnesol induces fatty acid oxidation and decreases triglyceride accumulation in steatotic HepaRG cells. Toxicol Appl Pharmacol. 2019 Feb 15;365:61-70.
4	Activation of human nuclear receptors by perfluoroalkylated substances (PFAS). Toxicol In Vitro. 2020 Feb;62:104700. doi: 10.1016/j.tiv.2019.104700. Epub 2019 Oct 30.
5	Identifying qualitative differences in PPAR signaling networks in human and rat hepatocytes and their significance for next generation chemical risk assessment methods. Toxicol In Vitro. 2020 Apr;64:104463. doi: 10.1016/j.tiv.2019.02.017. Epub 2019 Oct 15.