ID: ALA509714
Chembl Id: CHEMBL509714
PubChem CID: 25131862
Max Phase: Preclinical
Molecular Formula: C19H14O2S2
Molecular Weight: 338.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C\c2cc(O)c3ccsc3c2)cc2sccc12
Standard InChI: InChI=1S/C19H14O2S2/c1-21-17-9-13(11-19-15(17)5-7-23-19)3-2-12-8-16(20)14-4-6-22-18(14)10-12/h2-11,20H,1H3/b3-2-
Standard InChI Key: UEIXPKTWNPOXRT-IHWYPQMZSA-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: 338.45 | Molecular Weight (Monoisotopic): 338.0435 | AlogP: 6.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.56 | CX Basic pKa: ┄ | CX LogP: 5.60 | CX LogD: 5.58 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -0.07 |
| 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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