ID: ALA3277863
Chembl Id: CHEMBL3277863
PubChem CID: 4438433
Max Phase: Preclinical
Molecular Formula: C15H19NO3S
Molecular Weight: 293.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1C(c2ccc(C)cc2)SC(C)(C)C1C(=O)O
Standard InChI: InChI=1S/C15H19NO3S/c1-9-5-7-11(8-6-9)13-16(10(2)17)12(14(18)19)15(3,4)20-13/h5-8,12-13H,1-4H3,(H,18,19)
Standard InChI Key: OOKWFQQDDHURHZ-UHFFFAOYSA-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 293.39 | Molecular Weight (Monoisotopic): 293.1086 | AlogP: 2.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.01 | CX Basic pKa: ┄ | CX LogP: 2.55 | CX LogD: -0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: 0.05 |
| 1. Paul B, Korytnyk W.. (1976) Cysteine derivatives with reactive groups as potential antitumor agents., 19 (8): [PMID:966244] [10.1021/jm00230a004] |
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