ID: ALA445830
Chembl Id: CHEMBL445830
Cas Number: 67714-46-9
PubChem CID: 171857
Max Phase: Preclinical
Molecular Formula: C8H13NO3S2
Molecular Weight: 235.33
Molecule Type: Small molecule
Associated Items:
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
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.86 | CX Basic pKa: ┄ | CX LogP: 0.59 | CX LogD: -2.65 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.70 | Np Likeness Score: -0.27 |
| 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] |
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