ID: ALA5090353
Chembl Id: CHEMBL5090353
PubChem CID: 28941894
Max Phase: Preclinical
Molecular Formula: C14H14O2S
Molecular Weight: 246.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(C)c(-c2ccc(C(=O)O)s2)c(C)c1
Standard InChI: InChI=1S/C14H14O2S/c1-8-6-9(2)13(10(3)7-8)11-4-5-12(17-11)14(15)16/h4-7H,1-3H3,(H,15,16)
Standard InChI Key: KRVQNZWUCJAZTJ-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 246.33 | Molecular Weight (Monoisotopic): 246.0715 | AlogP: 4.04 | #Rotatable Bonds: 2 |
| 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: 4.73 | CX LogD: 1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.87 | Np Likeness Score: -0.34 |
| 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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