ID: ALA4247590

Max Phase: Preclinical

Molecular Formula: C12H8O5

Molecular Weight: 232.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1

Standard InChI:  InChI=1S/C12H8O5/c13-6-8-2-4-11(17-8)7-1-3-10(14)9(5-7)12(15)16/h1-6,14H,(H,15,16)

Standard InChI Key:  CYEKBFDCMORSFM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 232.19

Molecular Weight (Monoisotopic): 232.0372

AlogP: 2.16

#Rotatable Bonds: 3

Polar Surface Area: 87.74

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.65

CX Basic pKa:

CX LogP: 2.32

CX LogD: -1.19

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: 0.02

References

1. Moya-Garzón MD, Martín Higueras C, Peñalver P, Romera M, Fernandes MX, Franco-Montalbán F, Gómez-Vidal JA, Salido E, Díaz-Gavilán M..  (2018)  Salicylic Acid Derivatives Inhibit Oxalate Production in Mouse Hepatocytes with Primary Hyperoxaluria Type 1.,  61  (16): [PMID:30028141] [10.1021/acs.jmedchem.8b00399]

2. 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