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

ID: ALA561821

Chembl Id: CHEMBL561821

PubChem CID: 44511346

Max Phase: Preclinical

Molecular Formula: C27H27NO6

Molecular Weight: 461.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1

Standard 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

Standard InChI Key:  LEIRLWNRJKDALU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA561821

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

Molecule Features

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

Calculated Properties

Molecular Weight: 461.51

Molecular Weight (Monoisotopic): 461.1838

AlogP: 3.69

#Rotatable Bonds: 11

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: 4.18

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: 0.06

References

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

Source(1):

• Scientific Literature