Details of the Drug

General Information of Drug (ID: DMUGPD1)

Drug Name

DM-PPP

Synonyms

CHEMBL232052; DM-PPP; GTPL1383; BDBM50204428; D-255; O4-(3,3-dimethylbutan-2-yl) O2-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate; (S)-4-(3,3-dimethylbutan-2-yl) 2-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate; 4-O-[(2S)-3,3-dimethylbutan-2-yl] 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

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): 0

Molecular Weight (mw)

309.4

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H27NO4
IUPAC Name: 4-O-[(2S)-3,3-dimethylbutan-2-yl] 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Canonical SMILES: CCCOC(=O)C1=C(C(=C(N1)C)C(=O)O[C@@H](C)C(C)(C)C)C
InChI: InChI=1S/C17H27NO4/c1-8-9-21-16(20)14-10(2)13(11(3)18-14)15(19)22-12(4)17(5,6)7/h12,18H,8-9H2,1-7H3/t12-/m0/s1
InChIKey: DOYZAIRDDZPMQZ-LBPRGKRZSA-N

Cross-matching ID

PubChem CID: 44431042
TTD ID: D01PGO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 1 (mGluR1)	TTVBPDM	GRM1_HUMAN	Modulator (allosteric modulator)	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.31E-01	-0.05	-0.2
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.46E-02	0.11	0.74

Molecular Expression Atlas (MEA)

MEA Detail

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: 1383).
2	Synthesis and pharmacological characterisation of 2,4-dicarboxy-pyrroles as selective non-competitive mGluR1 antagonists. Bioorg Med Chem. 2003 Jan 17;11(2):171-83.