ID: ALA5272875
Chembl Id: CHEMBL5272875
Max Phase: Preclinical
Molecular Formula: C8H13NO3S2
Molecular Weight: 235.33
Associated Items:
Canonical SMILES: C[C@H](CS)C(=O)N1CCS[C@H]1C(=O)O
Standard InChI: InChI=1S/C8H13NO3S2/c1-5(4-13)6(10)9-2-3-14-7(9)8(11)12/h5,7,13H,2-4H2,1H3,(H,11,12)/t5-,7+/m1/s1
Standard InChI Key: KVETWRVBONCQHK-VDTYLAMSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: 3.69 | CX Basic pKa: ┄ | CX LogP: 0.82 | CX LogD: -2.49 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.70 | Np Likeness Score: 0.17 |
| 1. Kashif Khan R, Meanwell NA, Hager HH.. (2022) Pseudoprolines as stereoelectronically tunable proline isosteres., 75 [PMID:36096342] [10.1016/j.bmcl.2022.128983] |
Source(1):
