2-Amino-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoic acid

ID: ALA562158

Chembl Id: CHEMBL562158

PubChem CID: 49797606

Max Phase: Preclinical

Molecular Formula: C8H14ClNO6

Molecular Weight: 219.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CC(N)(CC(=O)OC)C(=O)O.Cl

Standard InChI:  InChI=1S/C8H13NO6.ClH/c1-14-5(10)3-8(9,7(12)13)4-6(11)15-2;/h3-4,9H2,1-2H3,(H,12,13);1H

Standard InChI Key:  WQYWBBSTKHHCNC-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: 219.19

Molecular Weight (Monoisotopic): 219.0743

AlogP: -1.11

#Rotatable Bonds: 5

Polar Surface Area: 115.92

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.72

CX Basic pKa: 7.97

CX LogP: -3.40

CX LogD: -3.49

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: 0.53

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