ID: ALA447389
Chembl Id: CHEMBL447389
PubChem CID: 25131184
Max Phase: Preclinical
Molecular Formula: C18H16O3S
Molecular Weight: 312.39
Molecule Type: Small molecule
Associated Items:
Synonyms: ST-2900 | CHEMBL447389|SCHEMBL5686546|ST-2900
Canonical SMILES: COc1cc(/C=C\c2cc(O)c3ccsc3c2)cc(OC)c1
Standard InChI: InChI=1S/C18H16O3S/c1-20-14-7-12(8-15(11-14)21-2)3-4-13-9-17(19)16-5-6-22-18(16)10-13/h3-11,19H,1-2H3/b4-3-
Standard InChI Key: KAXDUHWEDZVLIH-ARJAWSKDSA-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: 312.39 | Molecular Weight (Monoisotopic): 312.0820 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.56 | CX Basic pKa: ┄ | CX LogP: 4.57 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.21 |
| 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] |
Source(1):
