ID: ALA5077000
Chembl Id: CHEMBL5077000
PubChem CID: 43153964
Max Phase: Preclinical
Molecular Formula: C13H12O2S
Molecular Weight: 232.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCc1ccccc1-c1ccc(C(=O)O)s1
Standard InChI: InChI=1S/C13H12O2S/c1-2-9-5-3-4-6-10(9)11-7-8-12(16-11)13(14)15/h3-8H,2H2,1H3,(H,14,15)
Standard InChI Key: MVIOXXJJRFAADN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 232.30 | Molecular Weight (Monoisotopic): 232.0558 | AlogP: 3.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.35 | CX Basic pKa: ┄ | CX LogP: 4.15 | CX LogD: 0.73 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.88 | Np Likeness Score: -0.52 |
| 1. Li XP, Harijan RK, Cao B, Kahn JN, Pierce M, Tsymbal AM, Roberge JY, Augeri D, Tumer NE.. (2021) Synthesis and Structural Characterization of Ricin Inhibitors Targeting Ribosome Binding Using Fragment-Based Methods and Structure-Based Design. , 64 (20.0): [PMID:34648707] [10.1021/acs.jmedchem.1c01370] |
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