ID: ALA2337553
Chembl Id: CHEMBL2337553
PubChem CID: 1478087
Max Phase: Preclinical
Molecular Formula: C13H15NO2S
Molecular Weight: 249.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C)n1[C@@H](CC(=O)O)c1ccsc1
Standard InChI: InChI=1S/C13H15NO2S/c1-9-3-4-10(2)14(9)12(7-13(15)16)11-5-6-17-8-11/h3-6,8,12H,7H2,1-2H3,(H,15,16)/t12-/m0/s1
Standard InChI Key: YJAWOHTVPDBMKW-LBPRGKRZSA-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: 249.34 | Molecular Weight (Monoisotopic): 249.0823 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.23 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.09 | CX Basic pKa: ┄ | CX LogP: 2.96 | CX LogD: 0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.90 | Np Likeness Score: -1.46 |
| 1. Gordon CP, Williams P, Chan WC.. (2013) Attenuating Staphylococcus aureus virulence gene regulation: a medicinal chemistry perspective., 56 (4): [PMID:23294220] [10.1021/jm3014635] |
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