ID: ALA4245097

Max Phase: Preclinical

Molecular Formula: C11H8O3S

Molecular Weight: 220.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(-c2ccsc2)ccc1O

Standard InChI:  InChI=1S/C11H8O3S/c12-10-2-1-7(5-9(10)11(13)14)8-3-4-15-6-8/h1-6,12H,(H,13,14)

Standard InChI Key:  ZGSXCSMJOZJLKM-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: 220.25

Molecular Weight (Monoisotopic): 220.0194

AlogP: 2.82

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.70

CX Basic pKa:

CX LogP: 3.40

CX LogD: -0.10

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.82

Np Likeness Score: -1.03

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. Yang Y,Borel T,de Azambuja F,Johnson D,Sorrentino JP,Udokwu C,Davis I,Liu A,Altman RA.  (2021)  Diflunisal Derivatives as Modulators of ACMS Decarboxylase Targeting the Tryptophan-Kynurenine Pathway.,  64  (1.0): [PMID:33369426] [10.1021/acs.jmedchem.0c01762]

Source

Source(1):

• Scientific Literature