ID: ALA3277554
Chembl Id: CHEMBL3277554
PubChem CID: 782658
Max Phase: Preclinical
Molecular Formula: C11H13NO2S
Molecular Weight: 223.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1
Standard InChI: InChI=1S/C11H13NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10+/m0/s1
Standard InChI Key: HTRWLFRKMUVNPG-VHSXEESVSA-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: 223.30 | Molecular Weight (Monoisotopic): 223.0667 | AlogP: 1.78 | #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: 3.04 | CX Basic pKa: 6.64 | CX LogP: 0.15 | CX LogD: -0.58 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: -0.21 |
| 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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