Ammonium 2-Hydroxy-5-{5-[N-(3-pyridylmethyl)aminomethyl]-2-furyl}benzoic acid

ID: ALA5181609

Chembl Id: CHEMBL5181609

PubChem CID: 168272841

Max Phase: Preclinical

Molecular Formula: C18H19N3O4

Molecular Weight: 324.34

Names and Identifiers

Canonical SMILES:  N.O=C(O)c1cc(-c2ccc(CNCc3cccnc3)o2)ccc1O

Standard InChI:  InChI=1S/C18H16N2O4.H3N/c21-16-5-3-13(8-15(16)18(22)23)17-6-4-14(24-17)11-20-10-12-2-1-7-19-9-12;/h1-9,20-21H,10-11H2,(H,22,23);1H3

Standard InChI Key:  IZEHUXBUKNEBEO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 324.34

Molecular Weight (Monoisotopic): 324.1110

AlogP: 3.04

#Rotatable Bonds: 6

Polar Surface Area: 95.59

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.54

CX Basic pKa: 7.47

CX LogP: 0.19

CX LogD: -0.03

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -0.94

References

1. Moya-Garzon MD, Rodriguez-Rodriguez B, Martin-Higueras C, Franco-Montalban F, Fernandes MX, Gomez-Vidal JA, Pey AL, Salido E, Diaz-Gavilan M..  (2022)  New salicylic acid derivatives, double inhibitors of glycolate oxidase and lactate dehydrogenase, as effective agents decreasing oxalate production.,  237  [PMID:35500475] [10.1016/j.ejmech.2022.114396]

Source

Source(1):

• Scientific Literature