Details of the Drug

General Information of Drug (ID: DM5Q7K8)

Drug Name

Triethyl 2-aminopropane-1,2,3-tricarboxylate

Synonyms

CHEMBL509901

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)

275.3

Logarithm of the Partition Coefficient (xlogp)

-0.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C12H21NO6
IUPAC Name: triethyl 2-aminopropane-1,2,3-tricarboxylate
Canonical SMILES: CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)N
InChI: InChI=1S/C12H21NO6/c1-4-17-9(14)7-12(13,11(16)19-6-3)8-10(15)18-5-2/h4-8,13H2,1-3H3
InChIKey: OUTCCXFGNSXCFR-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.