| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290802
Max Phase: Preclinical
Molecular Formula: C27H24N2O5
Molecular Weight: 456.50
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2CN(C)[C@]3(C(=O)N(C)c4ccccc43)[C@]23Oc2cc(O)ccc2C3=O)cc1
Standard InChI: InChI=1S/C27H24N2O5/c1-28-15-21(16-8-11-18(33-3)12-9-16)27(24(31)19-13-10-17(30)14-23(19)34-27)26(28)20-6-4-5-7-22(20)29(2)25(26)32/h4-14,21,30H,15H2,1-3H3/t21-,26+,27-/m0/s1
Standard InChI Key: KWPUWFLGKMUBEI-KWTBFXGESA-N
Associated Targets(non-human)
Tobacco mosaic virus 2972 Activities
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: 456.50 | Molecular Weight (Monoisotopic): 456.1685 | AlogP: 3.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.69 | CX Basic pKa: 6.19 | CX LogP: 3.09 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.64 | Np Likeness Score: 0.66 |
References
| 1. Brandão P, Marques C, Burke AJ, Pineiro M.. (2021) The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules., 211 [PMID:33421712] [10.1016/j.ejmech.2020.113102] |
Source
Source(1):