| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670872
Max Phase: Preclinical
Molecular Formula: C33H43N5O5S
Molecular Weight: 621.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H](C(=O)NCCCCC(C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C33H43N5O5S/c1-23(2)22-38(44(42,43)28-19-17-27(34)18-20-28)29(32(35)40)16-10-11-21-36-33(41)31(37-24(3)39)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,23,29-31H,10-11,16,21-22,34H2,1-3H3,(H2,35,40)(H,36,41)(H,37,39)/t29?,31-/m0/s1
Standard InChI Key: WDGCLYKYPJTZLA-RDFOUATCSA-N
Associated Targets(non-human)
HIV protease 47 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 621.80 | Molecular Weight (Monoisotopic): 621.2985 | AlogP: 3.39 | #Rotatable Bonds: 16 |
| Polar Surface Area: 164.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 2.40 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.14 | Np Likeness Score: -0.62 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):