| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266669
Max Phase: Preclinical
Molecular Formula: C32H39NO5
Molecular Weight: 517.67
Associated Items:
Representations
Canonical SMILES: CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(N[C@@H](C)C(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1
Standard InChI: InChI=1S/C32H39NO5/c1-6-22(17-21-11-8-7-9-12-21)27-19-26(34)29(31(36)37-27)28(23-15-16-23)24-13-10-14-25(18-24)33-20(2)30(35)38-32(3,4)5/h7-14,18-20,22-23,28,33-34H,6,15-17H2,1-5H3/t20-,22?,28?/m0/s1
Standard InChI Key: BELIREYRIBKICY-BHETYADTSA-N
Associated Targets(non-human)
Human immunodeficiency virus type 1 protease 9113 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: 517.67 | Molecular Weight (Monoisotopic): 517.2828 | AlogP: 6.77 | #Rotatable Bonds: 10 |
| Polar Surface Area: 88.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.61 | CX Basic pKa: 1.87 | CX LogP: 6.71 | CX LogD: 6.50 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: 0.01 |
References
| 1. Hassan MZ, Osman H, Ali MA, Ahsan MJ.. (2016) Therapeutic potential of coumarins as antiviral agents., 123 [PMID:27484512] [10.1016/j.ejmech.2016.07.056] |
Source
Source(1):