| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587376
Max Phase: Preclinical
Molecular Formula: C28H35N7O5S
Molecular Weight: 581.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3cnc(N)nc32)cc1
Standard InChI: InChI=1S/C28H35N7O5S/c1-19(2)15-35(41(38,39)22-11-9-21(40-3)10-12-22)16-25(36)23(13-20-7-5-4-6-8-20)32-26(37)17-34-18-31-24-14-30-28(29)33-27(24)34/h4-12,14,18-19,23,25,36H,13,15-17H2,1-3H3,(H,32,37)(H2,29,30,33)/t23-,25+/m0/s1
Standard InChI Key: DZQKJNGFRHUXEN-UKILVPOCSA-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: 581.70 | Molecular Weight (Monoisotopic): 581.2420 | AlogP: 1.85 | #Rotatable Bonds: 13 |
| Polar Surface Area: 165.56 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.09 | CX Basic pKa: 3.94 | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: -0.83 |
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):