| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670891
Max Phase: Preclinical
Molecular Formula: C32H47BrN4O8S
Molecular Weight: 727.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](CC1=C(Br)CCC=C1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc2c(c1)OCCO2
Standard InChI: InChI=1S/C32H47BrN4O8S/c1-23(2)21-37(46(41,42)26-10-11-29-30(20-26)45-18-17-44-29)25(22-38)8-5-6-12-34-31(39)28(19-24-7-3-4-9-27(24)33)35-32(40)36-13-15-43-16-14-36/h3,7,10-11,20,23,25,28,38H,4-6,8-9,12-19,21-22H2,1-2H3,(H,34,39)(H,35,40)/t25-,28-/m0/s1
Standard InChI Key: KJFYYEJRLBTTOZ-LSYYVWMOSA-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: 727.72 | Molecular Weight (Monoisotopic): 726.2298 | AlogP: 3.55 | #Rotatable Bonds: 15 |
| Polar Surface Area: 146.74 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.23 | Np Likeness Score: -0.80 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):