4-(3-Aminophenyl)pyridine-2,6-dicarboxylic Acid

ID: ALA4068259

Chembl Id: CHEMBL4068259

PubChem CID: 137631612

Max Phase: Preclinical

Molecular Formula: C13H10N2O4

Molecular Weight: 258.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cccc(-c2cc(C(=O)O)nc(C(=O)O)c2)c1

Standard InChI:  InChI=1S/C13H10N2O4/c14-9-3-1-2-7(4-9)8-5-10(12(16)17)15-11(6-8)13(18)19/h1-6H,14H2,(H,16,17)(H,18,19)

Standard InChI Key:  FXWFQAQXUDVIOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4068259

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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: 258.23

Molecular Weight (Monoisotopic): 258.0641

AlogP: 1.73

#Rotatable Bonds: 3

Polar Surface Area: 113.51

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.43

CX Basic pKa: 7.07

CX LogP: -1.95

CX LogD: -4.42

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -0.36

References

1. Chen AY, Thomas PW, Stewart AC, Bergstrom A, Cheng Z, Miller C, Bethel CR, Marshall SH, Credille CV, Riley CL, Page RC, Bonomo RA, Crowder MW, Tierney DL, Fast W, Cohen SM..  (2017)  Dipicolinic Acid Derivatives as Inhibitors of New Delhi Metallo-β-lactamase-1.,  60  (17): [PMID:28809565] [10.1021/acs.jmedchem.7b00407]

2. Nagulapalli Venkata KC, Ellebrecht M, Tripathi SK..  (2021)  Efforts towards the inhibitor design for New Delhi metallo-beta-lactamase (NDM-1).,  225  [PMID:34391033] [10.1016/j.ejmech.2021.113747]

Source

Source(1):

• Scientific Literature