Details of the Drug

General Information of Drug (ID: DMD5WK4)

Drug Name

Gpi-1046

Synonyms

186452-09-5; gpi-1046; (S)-3-(Pyridin-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate; CHEMBL6367; L-Proline, 1-(3,3-dimethyl-1,2-dioxopentyl)-, 3-(3-pyridinyl)propyl ester; (2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENTYL]-2-PYRROLIDINECARBOXYLATE; 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate; 3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate; GPI; AC1L9I3R; SCHEMBL4766380; BDBM23334; CTK0I3903; DTXSID00332191

Indication

Disease Entry	ICD 11	Status	REF
Parkinson disease	8A00.0	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

360.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H28N2O4
IUPAC Name: 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
Canonical SMILES: CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCC2=CN=CC=C2
InChI: InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
InChIKey: OQAHHWOPVDDWHD-INIZCTEOSA-N

Cross-matching ID

PubChem CID: 445501
CAS Number: 186452-09-5
DrugBank ID: DB01951
TTD ID: D04PGB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
FK506-binding protein 1A (FKBP1A)	TTMW94E	FKB1A_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Parkinson disease

ICD Disease Classification

8A00.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
FK506-binding protein 1A (FKBP1A)	DTT	FKBP1A	9.70E-01	-0.04	-0.09

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800008349)
2	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.