ID: ALA3277555
Chembl Id: CHEMBL3277555
PubChem CID: 6924856
Max Phase: Preclinical
Molecular Formula: C13H15NO3S
Molecular Weight: 265.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1[C@@H](c2ccc(C)cc2)SC[C@H]1C(=O)O
Standard InChI: InChI=1S/C13H15NO3S/c1-8-3-5-10(6-4-8)12-14(9(2)15)11(7-18-12)13(16)17/h3-6,11-12H,7H2,1-2H3,(H,16,17)/t11-,12+/m0/s1
Standard InChI Key: JIFJBRTVYQXRPG-NWDGAFQWSA-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: 265.33 | Molecular Weight (Monoisotopic): 265.0773 | AlogP: 2.04 | #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: 3.90 | CX Basic pKa: ┄ | CX LogP: 1.90 | CX LogD: -1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.89 | Np Likeness Score: -0.43 |
| 1. Paul B, Korytnyk W.. (1976) Cysteine derivatives with reactive groups as potential antitumor agents., 19 (8): [PMID:966244] [10.1021/jm00230a004] |
Source(1):
