Details of the Drug

General Information of Drug (ID: DMPYCK5)

Drug Name

1-Aminopropane-1,2,3-tricarboxylic acid

Synonyms

1-Aminopropane-1,2,3-tricarboxylic acid; 2393-15-9; NSC206248; AC1L7BSJ; SCHEMBL2774681; CHEMBL1190722

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)

191.14

Logarithm of the Partition Coefficient (xlogp)

-4.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C6H9NO6
IUPAC Name: 1-aminopropane-1,2,3-tricarboxylic acid
Canonical SMILES: C(C(C(C(=O)O)N)C(=O)O)C(=O)O
InChI: InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)
InChIKey: BZJZJZZWFXEMRG-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.