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1,3-Dibenzyl-2-methyl 2-aminopropane-1,2,3-tricarboxylate

ID: ALA551694

Chembl Id: CHEMBL551694

PubChem CID: 45271254

Max Phase: Preclinical

Molecular Formula: C21H23NO6

Molecular Weight: 385.42

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)C(N)(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1

Standard InChI: InChI=1S/C21H23NO6/c1-26-20(25)21(22,12-18(23)27-14-16-8-4-2-5-9-16)13-19(24)28-15-17-10-6-3-7-11-17/h2-11H,12-15,22H2,1H3

Standard InChI Key: ZPNHJNSOMDNRHE-UHFFFAOYSA-N

Parent:

ALA551694
1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate

penP Beta-lactamase (38 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

nmcA Imipenem-hydrolyzing beta-lactamase (46 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ampC Beta-lactamase (730 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

bla Beta-lactamase OXA-10 (127 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

blaVIM-4 Beta-lactamase VIM-4 (18 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 385.42	Molecular Weight (Monoisotopic): 385.1525	AlogP: 2.12	#Rotatable Bonds: 9
Polar Surface Area: 104.92	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 5.86	CX LogP: 2.46	CX LogD: 2.44
Aromatic Rings: 2	Heavy Atoms: 28	QED Weighted: 0.52	Np Likeness Score: 0.01

1. Beck J, Vercheval L, Bebrone C, Herteg-Fernea A, Lassaux P, Marchand-Brynaert J.. (2009) Discovery of novel lipophilic inhibitors of OXA-10 enzyme (class D beta-lactamase) by screening amino analogs and homologs of citrate and isocitrate., 19 (13): [PMID:19467869] [10.1016/j.bmcl.2009.04.149]

Source(1):