| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5291381
Max Phase: Preclinical
Molecular Formula: C26H19BrN2O4S
Molecular Weight: 535.42
Associated Items:
Representations
Canonical SMILES: O=C1c2ccc(O)cc2O[C@@]12[C@H](c1ccccc1)[C@H]1CSCN1[C@]21C(=O)N(Br)c2ccccc21
Standard InChI: InChI=1S/C26H19BrN2O4S/c27-29-19-9-5-4-8-18(19)25(24(29)32)26(23(31)17-11-10-16(30)12-21(17)33-26)22(15-6-2-1-3-7-15)20-13-34-14-28(20)25/h1-12,20,22,30H,13-14H2/t20-,22-,25-,26+/m1/s1
Standard InChI Key: OCBZHFZYDHBXGG-XPLBRSQRSA-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: 535.42 | Molecular Weight (Monoisotopic): 534.0249 | AlogP: 4.43 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.67 | CX Basic pKa: 3.25 | CX LogP: 4.41 | CX LogD: 4.22 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: 0.60 |
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):