1,2-Dicarboxy-1-carboxymethyl-ethyl-ammonium chloride

ID: ALA511057

Chembl Id: CHEMBL511057

PubChem CID: 49797480

Max Phase: Preclinical

Molecular Formula: C6H10ClNO6

Molecular Weight: 191.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NC(CC(=O)O)(CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C6H9NO6.ClH/c7-6(5(12)13,1-3(8)9)2-4(10)11;/h1-2,7H2,(H,8,9)(H,10,11)(H,12,13);1H

Standard InChI Key:  XCYMMOMQRBTLCO-UHFFFAOYSA-N

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: 191.14

Molecular Weight (Monoisotopic): 191.0430

AlogP: -1.28

#Rotatable Bonds: 5

Polar Surface Area: 137.92

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.48

CX Basic pKa: 10.00

CX LogP: -3.71

CX LogD: -8.57

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.42

Np Likeness Score: 0.55

References

1. Beck J, Sauvage E, Charlier P, Marchand-Brynaert J..  (2008)  2-Aminopropane-1,2,3-tricarboxylic acid: Synthesis and co-crystallization with the class A beta-lactamase BS3 of Bacillus licheniformis.,  18  (13): [PMID:18515103] [10.1016/j.bmcl.2008.05.045]

2. 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