ID: ALA5198503
Chembl Id: CHEMBL5198503
PubChem CID: 136219222
Max Phase: Preclinical
Molecular Formula: C17H8F3NO3Se
Molecular Weight: 410.21
Associated Items:
Canonical SMILES: O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/[Se]c2ccccc2C1=O
Standard InChI: InChI=1S/C17H8F3NO3Se/c18-17(19,20)24-8-5-6-11-10(7-8)13(16(23)21-11)15-14(22)9-3-1-2-4-12(9)25-15/h1-7H,(H,21,23)/b15-13-
Standard InChI Key: DGJRVPKEGKIHHA-SQFISAMPSA-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: | 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: 410.21 | Molecular Weight (Monoisotopic): 410.9621 | 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. Wang H, Wang Z, Wei C, Wang J, Xu Y, Bai G, Yao Q, Zhang L, Chen Y.. (2021) Anticancer potential of indirubins in medicinal chemistry: Biological activity, structural modification, and structure-activity relationship., 223 [PMID:34161865] [10.1016/j.ejmech.2021.113652] |
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