ID: ALA4171813

Max Phase: Preclinical

Molecular Formula: C23H22N2O5S

Molecular Weight: 438.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccc(-c2c(C)noc2C)cc1

Standard InChI:  InChI=1S/C23H22N2O5S/c1-13-20(14(2)30-24-13)15-8-10-16(11-9-15)21(26)25-18(23(27)28)12-31-22(25)17-6-4-5-7-19(17)29-3/h4-11,18,22H,12H2,1-3H3,(H,27,28)/t18-,22+/m0/s1

Standard InChI Key:  KPRSLSKWHAJENP-PGRDOPGGSA-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: 438.51

Molecular Weight (Monoisotopic): 438.1249

AlogP: 4.31

#Rotatable Bonds: 5

Polar Surface Area: 92.87

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.35

CX Basic pKa: 1.41

CX LogP: 3.31

CX LogD: 0.01

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -0.80

References

1. Hansen AH, Sergeev E, Bolognini D, Sprenger RR, Ekberg JH, Ejsing CS, McKenzie CJ, Rexen Ulven E, Milligan G, Ulven T..  (2018)  Discovery of a Potent Thiazolidine Free Fatty Acid Receptor 2 Agonist with Favorable Pharmacokinetic Properties.,  61  (21): [PMID:30247908] [10.1021/acs.jmedchem.8b00855]

Source

Source(1):

• Scientific Literature