| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670867
Max Phase: Preclinical
Molecular Formula: C32H46N4O4S
Molecular Weight: 582.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)C1C=CC=CC1
Standard InChI: InChI=1S/C32H46N4O4S/c1-24(2)22-36(41(39,40)29-19-17-27(33)18-20-29)28(23-37)16-10-11-21-35-32(38)31(34-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-14,17-20,24,26,28,30-31,34,37H,10-11,15-16,21-23,33H2,1-3H3,(H,35,38)/t26?,28-,30?,31-/m0/s1
Standard InChI Key: CQVSXHCBXXGHAE-VQRAIACTSA-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: 582.81 | Molecular Weight (Monoisotopic): 582.3240 | AlogP: 4.07 | #Rotatable Bonds: 16 |
| Polar Surface Area: 124.76 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.90 | CX LogP: 3.83 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.17 | Np Likeness Score: -0.10 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):