ID: ALA4089545
Chembl Id: CHEMBL4089545
PubChem CID: 137641435
Max Phase: Preclinical
Molecular Formula: C18H20O4Se
Molecular Weight: 379.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c([Se]C)c1
Standard InChI: InChI=1S/C18H20O4Se/c1-11(12-6-7-15(20-2)14(19)8-12)13-9-16(21-3)18(22-4)17(10-13)23-5/h6-10,19H,1H2,2-5H3
Standard InChI Key: FNZXVGRCMOAMCY-UHFFFAOYSA-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: 379.31 | Molecular Weight (Monoisotopic): 380.0527 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Pang Y, An B, Lou L, Zhang J, Yan J, Huang L, Li X, Yin S.. (2017) Design, Synthesis, and Biological Evaluation of Novel Selenium-Containing Isocombretastatins and Phenstatins as Antitumor Agents., 60 (17): [PMID:28792756] [10.1021/acs.jmedchem.7b00480] |
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