Details of the Drug

General Information of Drug (ID: DMM05AO)

Drug Name

2-Phosphonooxy-pentanedioic acid

Synonyms

2-Phosphonooxy-pentanedioic acid; CHEMBL302413; 2-phosphonopentanedioic Acid; SCHEMBL2201753; BDBM50127620

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)

212.09

Logarithm of the Partition Coefficient (xlogp)

-2.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C5H9O7P
IUPAC Name: 2-phosphonopentanedioic acid
Canonical SMILES: C(CC(=O)O)C(C(=O)O)P(=O)(O)O
InChI: InChI=1S/C5H9O7P/c6-4(7)2-1-3(5(8)9)13(10,11)12/h3H,1-2H2,(H,6,7)(H,8,9)(H2,10,11,12)
InChIKey: HHRBAERKINHBJK-UHFFFAOYSA-N

Cross-matching ID

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	[1]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Synthesis and biological evaluation of thiol-based inhibitors of glutamate carboxypeptidase II: discovery of an orally active GCP II inhibitor. J Med Chem. 2003 May 8;46(10):1989-96.