ID: ALA1229989

Max Phase: Preclinical

Molecular Formula: C15H27N3O2S

Molecular Weight: 313.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCSc1[nH]nnc1C(=O)O

Standard InChI:  InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)

Standard InChI Key:  IEZPFPQAXAREGM-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: 313.47

Molecular Weight (Monoisotopic): 313.1824

AlogP: 4.52

#Rotatable Bonds: 13

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.96

CX Basic pKa:

CX LogP: 5.43

CX LogD: 2.12

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.41

Np Likeness Score: -0.59

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.  (2017)  Combinations for the treatment of kidney stones, 

3. Ding J, Gumpena R, Boily MO, Caron A, Chong O, Cox JH, Dumais V, Gaudreault S, Graff AH, King A, Knight J, Oballa R, Surendradoss J, Tang T, Wu J, Lowther WT, Powell DA..  (2021)  Dual Glycolate Oxidase/Lactate Dehydrogenase A Inhibitors for Primary Hyperoxaluria.,  12  (7.0): [PMID:34267881] [10.1021/acsmedchemlett.1c00196]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data