| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670902
Max Phase: Preclinical
Molecular Formula: C31H47N5O5S
Molecular Weight: 601.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C31H47N5O5S/c1-23(2)21-36(42(40,41)28-15-13-26(32)14-16-28)27(22-37)12-6-7-18-34-31(39)29(19-24-9-4-3-5-10-24)35-30(38)25-11-8-17-33-20-25/h8,11,13-17,20,23-24,27,29,37H,3-7,9-10,12,18-19,21-22,32H2,1-2H3,(H,34,39)(H,35,38)/t27-,29-/m0/s1
Standard InChI Key: NIQQXGQUHFDUNP-YTMVLYRLSA-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: 601.81 | Molecular Weight (Monoisotopic): 601.3298 | AlogP: 3.73 | #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: 13.83 | CX Basic pKa: 3.64 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.17 | Np Likeness Score: -0.75 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):