ID: ALA5180187

Max Phase: Preclinical

Molecular Formula: C31H31N3O8

Molecular Weight: 539.54

Representations

Canonical SMILES:  N.N.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)o2)ccc1O

Standard InChI:  InChI=1S/C31H25NO8.2H3N/c33-26-10-6-20(14-24(26)30(35)36)28-12-8-22(39-28)17-32(16-19-4-2-1-3-5-19)18-23-9-13-29(40-23)21-7-11-27(34)25(15-21)31(37)38;;/h1-15,33-34H,16-18H2,(H,35,36)(H,37,38);2*1H3

Standard InChI Key:  JLHIULJMKCWQDF-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: 539.54

Molecular Weight (Monoisotopic): 539.1580

AlogP: 6.22

#Rotatable Bonds: 10

Polar Surface Area: 144.58

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.34

CX Basic pKa: 7.44

CX LogP: 3.54

CX LogD: 0.19

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: -0.47

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