Details of the Drug

General Information of Drug (ID: DMOQ8PF)

Drug Name

PMID15027864C8d

Synonyms

GTPL8659; BDBM50143078

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): 1

Molecular Weight (mw)

354.31

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C15H18N2O8
IUPAC Name: (2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoylamino]pentanedioic acid
Canonical SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)O
InChI: InChI=1S/C15H18N2O8/c18-9-3-1-8(2-4-9)7-11(14(23)24)17-15(25)16-10(13(21)22)5-6-12(19)20/h1-4,10-11,18H,5-7H2,(H,19,20)(H,21,22)(H,23,24)(H2,16,17,25)/t10-,11-/m0/s1
InChIKey: QXWVJRPYHOYHHT-QWRGUYRKSA-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 of urea-based inhibitors as active site probes of glutamate carboxypeptidase II: efficacy as analgesic agents. J Med Chem. 2004 Mar 25;47(7):1729-38.