| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670865
Max Phase: Preclinical
Molecular Formula: C35H45N5O4S
Molecular Weight: 631.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NCc1ccccn1)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C35H45N5O4S/c1-26(2)24-40(45(43,44)33-17-15-30(36)16-18-33)32(25-41)12-6-8-20-38-35(42)34(39-23-31-11-5-7-19-37-31)22-27-13-14-28-9-3-4-10-29(28)21-27/h3-5,7,9-11,13-19,21,26,32,34,39,41H,6,8,12,20,22-25,36H2,1-2H3,(H,38,42)/t32-,34-/m0/s1
Standard InChI Key: XCANMBXWBTYOBG-TWJUONSBSA-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: 631.84 | Molecular Weight (Monoisotopic): 631.3192 | AlogP: 4.51 | #Rotatable Bonds: 17 |
| Polar Surface Area: 137.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.36 | CX LogP: 4.17 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.10 | Np Likeness Score: -0.88 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):