| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670901
Max Phase: Preclinical
Molecular Formula: C27H46N4O6S
Molecular Weight: 554.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C27H46N4O6S/c1-20(2)18-31(38(35,36)24-14-12-22(28)13-15-24)23(19-32)11-7-8-16-29-26(33)25(30-27(34)37-3)17-21-9-5-4-6-10-21/h12-15,20-21,23,25,32H,4-11,16-19,28H2,1-3H3,(H,29,33)(H,30,34)/t23-,25-/m0/s1
Standard InChI Key: MUGPCJSECROUMS-ZCYQVOJMSA-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: 554.75 | Molecular Weight (Monoisotopic): 554.3138 | AlogP: 3.26 | #Rotatable Bonds: 15 |
| Polar Surface Area: 151.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 2.43 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.19 | Np Likeness Score: -0.59 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):