| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591870
Max Phase: Preclinical
Molecular Formula: C27H34N8O4S
Molecular Weight: 566.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(N)ncnc21)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C27H34N8O4S/c1-18(2)13-35(40(38,39)21-10-8-20(28)9-11-21)14-23(36)22(12-19-6-4-3-5-7-19)33-24(37)15-34-17-32-25-26(29)30-16-31-27(25)34/h3-11,16-18,22-23,36H,12-15,28H2,1-2H3,(H,33,37)(H2,29,30,31)/t22-,23+/m0/s1
Standard InChI Key: MFHBURXYKYRTQG-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: 566.69 | Molecular Weight (Monoisotopic): 566.2424 | AlogP: 1.43 | #Rotatable Bonds: 12 |
| Polar Surface Area: 182.35 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 4.11 | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: -0.74 |
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):