| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4781382
Max Phase: Preclinical
Molecular Formula: C22H21NO6
Molecular Weight: 395.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=NOC(COc3ccc4c(C)cc(=O)oc4c3)C2)cc1OC
Standard InChI: InChI=1S/C22H21NO6/c1-13-8-22(24)28-20-11-15(5-6-17(13)20)27-12-16-10-18(23-29-16)14-4-7-19(25-2)21(9-14)26-3/h4-9,11,16H,10,12H2,1-3H3
Standard InChI Key: AUEDWBLDWKCHKT-UHFFFAOYSA-N
Associated Targets(Human)
UACC-903 393 Activities
Associated Targets(non-human)
Chorioallantoic membrane 375 Activities
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Ehrlich 1318 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: Unknown | 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 |
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Properties
| Molecular Weight: 395.41 | Molecular Weight (Monoisotopic): 395.1369 | AlogP: 3.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.45 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -0.38 |
References
| 1. Lingaraju GS,Balaji KS,Jayarama S,Anil SM,Kiran KR,Sadashiva MP. (2018) Synthesis of new coumarin tethered isoxazolines as potential anticancer agents., 28 (23-24): [PMID:30396758] [10.1016/j.bmcl.2018.10.046] |
Source
Source(1):