| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670882
Max Phase: Preclinical
Molecular Formula: C31H43BrN6O5S
Molecular Weight: 691.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)C1=NCC(C)N=C1)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C31H43BrN6O5S/c1-21(2)19-38(44(42,43)26-13-11-24(33)12-14-26)25(20-39)9-6-7-15-34-30(40)28(16-23-8-4-5-10-27(23)32)37-31(41)29-18-35-22(3)17-36-29/h4-5,8,10-14,18,21-22,25,28,39H,6-7,9,15-17,19-20,33H2,1-3H3,(H,34,40)(H,37,41)/t22?,25-,28-/m0/s1
Standard InChI Key: MCCDIFLUKQLVFZ-HJQNKWTJSA-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: 691.69 | Molecular Weight (Monoisotopic): 690.2199 | AlogP: 2.97 | #Rotatable Bonds: 16 |
| Polar Surface Area: 166.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 3.14 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.16 | Np Likeness Score: -0.56 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):