| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670897
Max Phase: Preclinical
Molecular Formula: C32H43N5O5S
Molecular Weight: 609.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C[C@H](NC(=O)c1cccnc1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C32H43N5O5S/c1-23(2)21-37(43(41,42)29-15-13-27(33)14-16-29)28(22-38)12-6-7-18-35-32(40)30(19-25-10-5-4-9-24(25)3)36-31(39)26-11-8-17-34-20-26/h4-5,8-11,13-17,20,23,28,30,38H,6-7,12,18-19,21-22,33H2,1-3H3,(H,35,40)(H,36,39)/t28-,30-/m0/s1
Standard InChI Key: QBJVVXFVLNRMMD-JDXGNMNLSA-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: 609.79 | Molecular Weight (Monoisotopic): 609.2985 | AlogP: 3.31 | #Rotatable Bonds: 16 |
| Polar Surface Area: 154.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.83 | CX Basic pKa: 3.64 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.14 | Np Likeness Score: -0.94 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):