Ammonium 2-hydroxy-5-{5-(N-(p-nitrobenzyl)aminomethyl]-2-furyl}benzoate

ID: ALA5205112

Chembl Id: CHEMBL5205112

PubChem CID: 168294833

Max Phase: Preclinical

Molecular Formula: C19H19N3O6

Molecular Weight: 368.35

Names and Identifiers

Canonical SMILES:  N.O=C(O)c1cc(-c2ccc(CNCc3ccc([N+](=O)[O-])cc3)o2)ccc1O

Standard InChI:  InChI=1S/C19H16N2O6.H3N/c22-17-7-3-13(9-16(17)19(23)24)18-8-6-15(27-18)11-20-10-12-1-4-14(5-2-12)21(25)26;/h1-9,20,22H,10-11H2,(H,23,24);1H3

Standard InChI Key:  IPTWVZQNSIVDPO-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: 368.35

Molecular Weight (Monoisotopic): 368.1008

AlogP: 3.55

#Rotatable Bonds: 7

Polar Surface Area: 125.84

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.65

CX Basic pKa: 7.44

CX LogP: 1.36

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -0.93

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