ID: ALA3780565

Max Phase: Preclinical

Molecular Formula: C11H13NO2S

Molecular Weight: 223.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2N[C@H](C(=O)O)CS2)cc1

Standard InChI:  InChI=1S/C11H13NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10?/m0/s1

Standard InChI Key:  HTRWLFRKMUVNPG-RGURZIINSA-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: 223.30

Molecular Weight (Monoisotopic): 223.0667

AlogP: 1.78

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.04

CX Basic pKa: 6.64

CX LogP: 0.15

CX LogD: -0.58

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: -0.21

References

1. Önen Bayram FE, Sipahi H, Acar ET, Kahveci Ulugöl R, Buran K, Akgün H..  (2016)  The cysteine releasing pattern of some antioxidant thiazolidine-4-carboxylic acids.,  114  [PMID:27017266] [10.1016/j.ejmech.2016.03.019]

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