ID: ALA462055
Chembl Id: CHEMBL462055
PubChem CID: 25131861
Max Phase: Preclinical
Molecular Formula: C18H14O4S
Molecular Weight: 326.37
Molecule Type: Small molecule
Associated Items:
Synonyms: ST-2892 | CHEMBL462055|SCHEMBL5686828|ST-2892
Canonical SMILES: COc1cc(/C=C\c2cc(O)c3ccsc3c2)cc2c1OCO2
Standard InChI: InChI=1S/C18H14O4S/c1-20-15-7-12(8-16-18(15)22-10-21-16)3-2-11-6-14(19)13-4-5-23-17(13)9-11/h2-9,19H,10H2,1H3/b3-2-
Standard InChI Key: NCFLKWNDPPVQKH-IHWYPQMZSA-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: 326.37 | Molecular Weight (Monoisotopic): 326.0613 | AlogP: 4.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.56 | CX Basic pKa: ┄ | CX LogP: 4.35 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: 0.19 |
| 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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