Details of the Drug

General Information of Drug (ID: DMYSX0K)

Drug Name

Tribenzyl 2-aminopropane-1,2,3-tricarboxylate

Synonyms

CHEMBL561821; Tribenzyl 2-aminopropane-1,2,3-tricarboxylate

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)

461.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C27H27NO6
IUPAC Name: tribenzyl 2-aminopropane-1,2,3-tricarboxylate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)CC(CC(=O)OCC2=CC=CC=C2)(C(=O)OCC3=CC=CC=C3)N
InChI: InChI=1S/C27H27NO6/c28-27(26(31)34-20-23-14-8-3-9-15-23,16-24(29)32-18-21-10-4-1-5-11-21)17-25(30)33-19-22-12-6-2-7-13-22/h1-15H,16-20,28H2
InChIKey: LEIRLWNRJKDALU-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.