ID: ALA210806
Chembl Id: CHEMBL210806
PubChem CID: 44412095
Max Phase: Preclinical
Molecular Formula: C20H20O4S
Molecular Weight: 356.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C\Cc2cc(O)c3ccsc3c2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H20O4S/c1-22-17-10-14(11-18(23-2)20(17)24-3)6-4-5-13-9-16(21)15-7-8-25-19(15)12-13/h4,6-12,21H,5H2,1-3H3/b6-4-
Standard InChI Key: PFXLWGSECSGAJQ-XQRVVYSFSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 356.44 | Molecular Weight (Monoisotopic): 356.1082 | AlogP: 4.89 | #Rotatable Bonds: 6 |
| 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: 8.61 | CX Basic pKa: ┄ | CX LogP: 4.77 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: 0.21 |
| 1. Simoni D, Romagnoli R, Baruchello R, Rondanin R, Rizzi M, Pavani MG, Alloatti D, Giannini G, Marcellini M, Riccioni T, Castorina M, Guglielmi MB, Bucci F, Carminati P, Pisano C.. (2006) Novel combretastatin analogues endowed with antitumor activity., 49 (11): [PMID:16722633] [10.1021/jm0510732] |
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