ID: ALA445830

Max Phase: Preclinical

Molecular Formula: C8H13NO3S2

Molecular Weight: 235.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CS)C(=O)N1CSC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C8H13NO3S2/c1-5(2-13)7(10)9-4-14-3-6(9)8(11)12/h5-6,13H,2-4H2,1H3,(H,11,12)/t5-,6+/m1/s1

Standard InChI Key:  FWNWATHTRVGPDX-RITPCOANSA-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: 235.33

Molecular Weight (Monoisotopic): 235.0337

AlogP: 0.54

#Rotatable Bonds: 3

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.86

CX Basic pKa:

CX LogP: 0.59

CX LogD: -2.65

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.70

Np Likeness Score: -0.27

References

1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

2. Enomoto H, Morikawa Y, Miyake Y, Tsuji F, Mizuchi M, Suhara H, Fujimura K, Horiuchi M, Ban M..  (2008)  Synthesis and biological evaluation of N-mercaptoacylproline and N-mercaptoacylthiazolidine-4-carboxylic acid derivatives as leukotriene A4 hydrolase inhibitors.,  18  (16): [PMID:18674901] [10.1016/j.bmcl.2008.07.043]

3. Kashif Khan R, Meanwell NA, Hager HH..  (2022)  Pseudoprolines as stereoelectronically tunable proline isosteres.,  75  [PMID:36096342] [10.1016/j.bmcl.2022.128983]

Source

Source(1):

• Scientific Literature