ID: ALA5197026

Max Phase: Preclinical

Molecular Formula: C18H17N3O6

Molecular Weight: 354.32

Representations

Canonical SMILES:  N.O=C(O)c1cc(-c2ccc(CNc3ccc([N+](=O)[O-])cc3)o2)ccc1O

Standard InChI:  InChI=1S/C18H14N2O6.H3N/c21-16-7-1-11(9-15(16)18(22)23)17-8-6-14(26-17)10-19-12-2-4-13(5-3-12)20(24)25;/h1-9,19,21H,10H2,(H,22,23);1H3

Standard InChI Key:  YFSGOSUWBFFDMS-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

Properties

Molecular Weight: 354.32

Molecular Weight (Monoisotopic): 354.0852

AlogP: 3.87

#Rotatable Bonds: 6

Polar Surface Area: 125.84

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.66

CX Basic pKa: 0.86

CX LogP: 3.62

CX LogD: 0.24

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -0.99

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