| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267826
Max Phase: Preclinical
Molecular Formula: C32H26N2O4
Molecular Weight: 502.57
Associated Items:
Representations
Canonical SMILES: CN1C[C@@H](c2ccccc2)[C@@]2(Oc3cc(O)ccc3C2=O)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
Standard InChI: InChI=1S/C32H26N2O4/c1-33-20-26(22-12-6-3-7-13-22)32(29(36)24-17-16-23(35)18-28(24)38-32)31(33)25-14-8-9-15-27(25)34(30(31)37)19-21-10-4-2-5-11-21/h2-18,26,35H,19-20H2,1H3/t26-,31+,32-/m0/s1
Standard InChI Key: OHQRLHQPQXKNFS-YKTXNGGMSA-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: 502.57 | Molecular Weight (Monoisotopic): 502.1893 | AlogP: 4.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.69 | CX Basic pKa: 6.36 | CX LogP: 4.94 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.43 | Np Likeness Score: 0.34 |
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):