Ammonium 5-[5-(benzylaminomethyl)-2-furyl]-2-hydroxybenzoate

ID: ALA5189842

Chembl Id: CHEMBL5189842

PubChem CID: 168282920

Max Phase: Preclinical

Molecular Formula: C19H20N2O4

Molecular Weight: 323.35

Names and Identifiers

Canonical SMILES:  N.O=C(O)c1cc(-c2ccc(CNCc3ccccc3)o2)ccc1O

Standard InChI:  InChI=1S/C19H17NO4.H3N/c21-17-8-6-14(10-16(17)19(22)23)18-9-7-15(24-18)12-20-11-13-4-2-1-3-5-13;/h1-10,20-21H,11-12H2,(H,22,23);1H3

Standard InChI Key:  BOKDBZPQLCUKAX-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: 323.35

Molecular Weight (Monoisotopic): 323.1158

AlogP: 3.64

#Rotatable Bonds: 6

Polar Surface Area: 82.70

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.65

CX Basic pKa: 7.88

CX LogP: 1.41

CX LogD: 1.30

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -0.64

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