| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670875
Max Phase: Preclinical
Molecular Formula: C30H39BrN6O5S
Molecular Weight: 675.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)c1cnccn1)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C30H39BrN6O5S/c1-21(2)19-37(43(41,42)25-12-10-23(32)11-13-25)24(20-38)8-5-6-14-35-29(39)27(17-22-7-3-4-9-26(22)31)36-30(40)28-18-33-15-16-34-28/h3-4,7,9-13,15-16,18,21,24,27,38H,5-6,8,14,17,19-20,32H2,1-2H3,(H,35,39)(H,36,40)/t24-,27-/m0/s1
Standard InChI Key: WXVIHUMJAOKCFL-IGKIAQTJSA-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: 675.65 | Molecular Weight (Monoisotopic): 674.1886 | AlogP: 3.16 | #Rotatable Bonds: 16 |
| Polar Surface Area: 167.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.52 | CX Basic pKa: 2.43 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.13 | Np Likeness Score: -1.04 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):