| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670887
Max Phase: Preclinical
Molecular Formula: C31H40BrN5O6S
Molecular Weight: 690.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)c1cccc(=O)[nH]1)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C31H40BrN5O6S/c1-21(2)19-37(44(42,43)25-15-13-23(33)14-16-25)24(20-38)9-5-6-17-34-30(40)28(18-22-8-3-4-10-26(22)32)36-31(41)27-11-7-12-29(39)35-27/h3-4,7-8,10-16,21,24,28,38H,5-6,9,17-20,33H2,1-2H3,(H,34,40)(H,35,39)(H,36,41)/t24-,28-/m0/s1
Standard InChI Key: REWBOVZADBFYBB-CUBQBAPOSA-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: 690.66 | Molecular Weight (Monoisotopic): 689.1883 | AlogP: 3.06 | #Rotatable Bonds: 16 |
| Polar Surface Area: 174.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.57 | CX Basic pKa: 2.43 | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.11 | Np Likeness Score: -0.71 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):