| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288701
Max Phase: Preclinical
Molecular Formula: C25H21NO6
Molecular Weight: 431.44
Associated Items:
Representations
Canonical SMILES: COc1cc2oc(-c3cccc(C(=O)Nc4ccc(C)cc4)c3)cc(=O)c2c(O)c1OC
Standard InChI: InChI=1S/C25H21NO6/c1-14-7-9-17(10-8-14)26-25(29)16-6-4-5-15(11-16)19-12-18(27)22-20(32-19)13-21(30-2)24(31-3)23(22)28/h4-13,28H,1-3H3,(H,26,29)
Standard InChI Key: BABJESSKRAIGAW-UHFFFAOYSA-N
Associated Targets(Human)
RPMI-8226 44974 Activities
SF-539 44845 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SNB-75 44215 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 431.44 | Molecular Weight (Monoisotopic): 431.1369 | AlogP: 4.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.49 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: 0.01 |
References
| 1. Hassan AHE, Lee KT, Lee YS.. (2020) Flavone-based arylamides as potential anticancers: Design, synthesis and in vitro cell-based/cell-free evaluations., 187 [PMID:31877541] [10.1016/j.ejmech.2019.111965] |
Source
Source(1):