ID: ALA4248634

Max Phase: Preclinical

Molecular Formula: C20H15KO4

Molecular Weight: 320.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1O.[K+]

Standard InChI:  InChI=1S/C20H16O4.K/c21-19-12-16(8-11-18(19)20(22)23)15-6-9-17(10-7-15)24-13-14-4-2-1-3-5-14;/h1-12,21H,13H2,(H,22,23);/q;+1/p-1

Standard InChI Key:  PBURBRKDBSZTDL-UHFFFAOYSA-M

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: 320.34

Molecular Weight (Monoisotopic): 320.1049

AlogP: 4.34

#Rotatable Bonds: 5

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.80

CX Basic pKa:

CX LogP: 5.19

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -0.19

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]

Source

Source(1):

• Scientific Literature