| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670903
Max Phase: Preclinical
Molecular Formula: C32H49N5O5S
Molecular Weight: 615.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cn1
Standard InChI: InChI=1S/C32H49N5O5S/c1-23(2)21-37(43(41,42)29-16-14-27(33)15-17-29)28(22-38)11-7-8-18-34-32(40)30(19-25-9-5-4-6-10-25)36-31(39)26-13-12-24(3)35-20-26/h12-17,20,23,25,28,30,38H,4-11,18-19,21-22,33H2,1-3H3,(H,34,40)(H,36,39)/t28-,30-/m0/s1
Standard InChI Key: JJSAKJLNMPHIKK-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: 615.84 | Molecular Weight (Monoisotopic): 615.3454 | AlogP: 4.04 | #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: | CX Basic pKa: 4.36 | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.16 | Np Likeness Score: -0.82 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):