ID: ALA5190607

Max Phase: Preclinical

Molecular Formula: C15H16N2O4

Molecular Weight: 271.27

Representations

Canonical SMILES:  C#CCNCc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N

Standard InChI:  InChI=1S/C15H13NO4.H3N/c1-2-7-16-9-11-4-6-14(20-11)10-3-5-13(17)12(8-10)15(18)19;/h1,3-6,8,16-17H,7,9H2,(H,18,19);1H3

Standard InChI Key:  MAERRSOCYPNKIO-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: 271.27

Molecular Weight (Monoisotopic): 271.0845

AlogP: 2.07

#Rotatable Bonds: 5

Polar Surface Area: 82.70

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.65

CX Basic pKa: 7.57

CX LogP: -0.08

CX LogD: -0.28

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -0.65

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