3-Amino-3-(methoxycarbonyl)-1,5-pentandioic acid

ID: ALA541497

Chembl Id: CHEMBL541497

PubChem CID: 49797638

Max Phase: Preclinical

Molecular Formula: C7H12ClNO6

Molecular Weight: 205.17

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H11NO6.ClH/c1-14-6(13)7(8,2-4(9)10)3-5(11)12;/h2-3,8H2,1H3,(H,9,10)(H,11,12);1H

Standard InChI Key:  SQNZWVALOOOEKW-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: 205.17

Molecular Weight (Monoisotopic): 205.0586

AlogP: -1.19

#Rotatable Bonds: 5

Polar Surface Area: 126.92

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.95

CX Basic pKa: 7.88

CX LogP: -3.80

CX LogD: -6.98

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.48

Np Likeness Score: 0.42

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