ID: ALA1767342

Max Phase: Preclinical

Molecular Formula: C8H9NO3S

Molecular Weight: 199.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@@H]1CSC(c2ccco2)N1

Standard InChI:  InChI=1S/C8H9NO3S/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)/t5-,7?/m0/s1

Standard InChI Key:  VYGBVPOHBURDGB-DSEUIKHZSA-N

Molecule Features

Natural Product: Yes

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: 199.23

Molecular Weight (Monoisotopic): 199.0303

AlogP: 1.07

#Rotatable Bonds: 2

Polar Surface Area: 62.47

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.69

CX Basic pKa: 5.74

CX LogP: -0.95

CX LogD: -2.34

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.75

Np Likeness Score: -0.22

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