ID: ALA3277559
Chembl Id: CHEMBL3277559
PubChem CID: 2802161
Max Phase: Preclinical
Molecular Formula: C13H17NO2S
Molecular Weight: 251.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C2NC(C(=O)O)C(C)(C)S2)cc1
Standard InChI: InChI=1S/C13H17NO2S/c1-8-4-6-9(7-5-8)11-14-10(12(15)16)13(2,3)17-11/h4-7,10-11,14H,1-3H3,(H,15,16)
Standard InChI Key: AXGIZGVQGTZGBP-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: 251.35 | Molecular Weight (Monoisotopic): 251.0980 | AlogP: 2.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.21 | CX Basic pKa: 6.88 | CX LogP: 0.73 | CX LogD: 0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: 0.26 |
| 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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