Details of the Drug

General Information of Drug (ID: DMV4XGT)

Drug Name

3-Amino-3-(methoxycarbonyl)-1,5-pentandioic acid

Synonyms

CHEMBL541497

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):
0

Molecular Weight

241.62

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

7

Chemical Identifiers

Formula: C7H12ClNO6
IUPAC Name: 3-amino-3-methoxycarbonylpentanedioic acid;hydrochloride
Canonical SMILES: COC(=O)C(CC(=O)O)(CC(=O)O)N.Cl
InChI: InChI=1S/C7H11NO6.ClH/c1-14-6(13)7(8,2-4(9)10)3-5(11)12;/h2-3,8H2,1H3,(H,9,10)(H,11,12);1H
InChIKey: SQNZWVALOOOEKW-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Staphylococcus Beta-lactamase (Stap-coc blaZ)	TTHI19T	BLAC_STAAU	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of novel lipophilic inhibitors of OXA-10 enzyme (class D beta-lactamase) by screening amino analogs and homologs of citrate and isocitrate. Bioorg Med Chem Lett. 2009 Jul 1;19(13):3593-7.