| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588514
Max Phase: Preclinical
Molecular Formula: C28H36N8O5S
Molecular Weight: 596.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1nc(N)nc2c1ncn2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C28H36N8O5S/c1-18(2)14-36(42(39,40)21-11-9-20(29)10-12-21)15-23(37)22(13-19-7-5-4-6-8-19)32-24(38)16-35-17-31-25-26(35)33-28(30)34-27(25)41-3/h4-12,17-18,22-23,37H,13-16,29H2,1-3H3,(H,32,38)(H2,30,33,34)/t22-,23+/m0/s1
Standard InChI Key: YYQFMHMZQAWJSB-XZOQPEGZSA-N
Associated Targets(non-human)
Protease 2551 Activities
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 |
|---|
Properties
| Molecular Weight: 596.71 | Molecular Weight (Monoisotopic): 596.2529 | AlogP: 1.43 | #Rotatable Bonds: 13 |
| Polar Surface Area: 191.58 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 4.63 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.16 | Np Likeness Score: -0.81 |
References
| 1. Zhu M, Dong B, Zhang GN, Wang JX, Cen S, Wang YC.. (2019) Synthesis and biological evaluation of new HIV-1 protease inhibitors with purine bases as P2-ligands., 29 (12): [PMID:31014912] [10.1016/j.bmcl.2019.03.049] |
Source
Source(1):