1-Aminopropane-1,2,3-tricarboxylic acid

ID: ALA541429

Chembl Id: CHEMBL541429

PubChem CID: 49797597

Max Phase: Preclinical

Molecular Formula: C6H10ClNO6

Molecular Weight: 191.14

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C6H9NO6.ClH/c7-4(6(12)13)2(5(10)11)1-3(8)9;/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13);1H

Standard InChI Key:  BUZKWVDCICYKJC-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: -1.43

#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: 1.52

CX Basic pKa: 9.68

CX LogP: -3.84

CX LogD: -8.45

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.42

Np Likeness Score: 0.90

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