| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2387172
Max Phase: Preclinical
Molecular Formula: C26H19F3N2O4
Molecular Weight: 480.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)C2(CC(=O)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
Standard InChI: InChI=1S/C26H19F3N2O4/c1-2-30-20-11-8-15(26(27,28)29)12-21(20)31(16-6-4-3-5-7-16)24(35)25(23(30)34)14-22(33)18-13-17(32)9-10-19(18)25/h3-13,32H,2,14H2,1H3
Standard InChI Key: NUCDHSFIDUEGJK-UHFFFAOYSA-N
Associated Targets(non-human)
Structural capsid protein 291 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: 480.44 | Molecular Weight (Monoisotopic): 480.1297 | AlogP: 4.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.86 | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.53 | Np Likeness Score: -0.34 |
References
| 1. Fader LD, Landry S, Morin S, Kawai SH, Bousquet Y, Hucke O, Goudreau N, Lemke CT, Bonneau P, Titolo S, Mason S, Simoneau B.. (2013) Optimization of a 1,5-dihydrobenzo[b][1,4]diazepine-2,4-dione series of HIV capsid assembly inhibitors 1: addressing configurational instability through scaffold modification., 23 (11): [PMID:23583513] [10.1016/j.bmcl.2013.03.073] |
Source
Source(1):