| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188953
Max Phase: Preclinical
Molecular Formula: C26H21F3O6
Molecular Weight: 486.44
Associated Items:
Representations
Canonical SMILES: CC(C)=CC[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Standard InChI: InChI=1S/C26H21F3O6/c1-14(2)6-10-21(17-13-20(32)23-18(30)8-9-19(31)24(23)25(17)34)35-22(33)11-7-15-4-3-5-16(12-15)26(27,28)29/h3-9,11-13,21,30-31H,10H2,1-2H3/b11-7+/t21-/m1/s1
Standard InChI Key: ZMILMWCAAUOIHO-FTUXVVSKSA-N
Associated Targets(Human)
SW872 162 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 486.44 | Molecular Weight (Monoisotopic): 486.1290 | AlogP: 5.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.50 | CX Basic pKa: | CX LogP: 6.92 | CX LogD: 6.89 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: 1.21 |
References
| 1. Valipour M.. (2022) Recent advances of antitumor shikonin/alkannin derivatives: A comprehensive overview focusing on structural classification, synthetic approaches, and mechanisms of action., 235 [PMID:35367708] [10.1016/j.ejmech.2022.114314] |
Source
Source(1):