| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670898
Max Phase: Preclinical
Molecular Formula: C20H14F3NO6
Molecular Weight: 421.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)c1c(=O)oc(O)c2cccc(-c3cccc(C(F)(F)F)c3)c12)C(=O)O
Standard InChI: InChI=1S/C20H14F3NO6/c1-9(17(26)27)24-16(25)15-14-12(6-3-7-13(14)18(28)30-19(15)29)10-4-2-5-11(8-10)20(21,22)23/h2-9,28H,1H3,(H,24,25)(H,26,27)/t9-/m0/s1
Standard InChI Key: LSWVVTOUEOQJRU-VIFPVBQESA-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: 421.33 | Molecular Weight (Monoisotopic): 421.0773 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.84 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.38 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: -3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -0.54 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):