Details of the Drug

General Information of Drug (ID: DM27GZC)

Drug Name

2-PMPA

Synonyms

2-(Phosphonomethyl)pentanedioic acid; 2-(phosphonomethyl)pentanedioic acid; 173039-10-6; PMPA (NAALADase inhibitor); CHEMBL47009; 2-(PHOSPHONOMETHYL)-PENTANEDIOIC ACID; PMPA(NAALADaseinhibitor); 2-PMPA(NAALADaseinhibitor); SCHEMBL383173; BDBM17659; KS-00001CPM; CTK0E4395; DTXSID90436036; MolPort-023-276-085; ISEYJGQFXSTPMQ-UHFFFAOYSA-N; HMS3267D10; 2-Phosphonomethyl-pentanedioic acid; EX-A1248; pentanedioic acid analogue, (RS)-1; ANW-62579; AKOS016004257; API0001123; 2-PMPA, > MP-2042; CS-6202; Pentanedioic acid, 2-(phosphonomethyl)-

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

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

226.12

Logarithm of the Partition Coefficient (xlogp)

-2.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C6H11O7P
IUPAC Name: 2-(phosphonomethyl)pentanedioic acid
Canonical SMILES: C(CC(=O)O)C(CP(=O)(O)O)C(=O)O
InChI: InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKey: ISEYJGQFXSTPMQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10130754
CAS Number: 173039-10-6
TTD ID: D0Y6UB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate carboxypeptidase II (GCPII)	TT9G4N0	FOLH1_HUMAN	Inhibitor	[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
Glutamate carboxypeptidase II (GCPII)	DTT	FOLH1	1.40E-09	2.08	2.21

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Design and synthesis of a siderophore conjugate as a potent PSMA inhibitor and potential diagnostic agent for prostate cancer. Bioorg Med Chem. 2008 Feb 15;16(4):1648-57.
2	Selective inhibition of NAALADase, which converts NAAG to glutamate, reduces ischemic brain injury. Nat Med. 1999 Dec;5(12):1396-402.