ID: ALA1767337

Max Phase: Preclinical

Molecular Formula: C10H11NO3S

Molecular Weight: 225.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@@H]1CSC(c2ccccc2O)N1

Standard InChI:  InChI=1S/C10H11NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,9,11-12H,5H2,(H,13,14)/t7-,9?/m0/s1

Standard InChI Key:  APAUAYLVDHNFBF-JAVCKPHESA-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: 225.27

Molecular Weight (Monoisotopic): 225.0460

AlogP: 1.18

#Rotatable Bonds: 2

Polar Surface Area: 69.56

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.61

CX Basic pKa: 6.99

CX LogP: -0.93

CX LogD: -1.42

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.70

Np Likeness Score: 0.30

References

1. Liu Y, Jing F, Xu Y, Xie Y, Shi F, Fang H, Li M, Xu W..  (2011)  Design, synthesis and biological activity of thiazolidine-4-carboxylic acid derivatives as novel influenza neuraminidase inhibitors.,  19  (7): [PMID:21382719] [10.1016/j.bmc.2011.02.019]

2. Hussein WM, Feder D, Schenk G, Guddat LW, McGeary RP..  (2018)  Purple acid phosphatase inhibitors as leads for osteoporosis chemotherapeutics.,  157  [PMID:30107365] [10.1016/j.ejmech.2018.08.004]

Source

Source(1):

• Scientific Literature