ID: ALA512560
Chembl Id: CHEMBL512560
PubChem CID: 25131859
Max Phase: Preclinical
Molecular Formula: C18H16O2S
Molecular Weight: 296.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c3ccsc3c2)cc1
Standard InChI: InChI=1S/C18H16O2S/c1-19-15-7-5-13(6-8-15)3-4-14-11-17(20-2)16-9-10-21-18(16)12-14/h3-12H,1-2H3/b4-3-
Standard InChI Key: VRYYBTXEELSSGB-ARJAWSKDSA-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: 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: 296.39 | Molecular Weight (Monoisotopic): 296.0871 | AlogP: 5.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: -0.40 |
| 1. Simoni D, Romagnoli R, Baruchello R, Rondanin R, Grisolia G, Eleopra M, Rizzi M, Tolomeo M, Giannini G, Alloatti D, Castorina M, Marcellini M, Pisano C.. (2008) Novel A-ring and B-ring modified combretastatin A-4 (CA-4) analogues endowed with interesting cytotoxic activity., 51 (19): [PMID:18783207] [10.1021/jm8005004] |
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