| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2387169
Max Phase: Preclinical
Molecular Formula: C27H23F3N2O3
Molecular Weight: 480.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)C2(CCc3cc(OC)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
Standard InChI: InChI=1S/C27H23F3N2O3/c1-3-31-22-12-9-18(27(28,29)30)16-23(22)32(19-7-5-4-6-8-19)25(34)26(24(31)33)14-13-17-15-20(35-2)10-11-21(17)26/h4-12,15-16H,3,13-14H2,1-2H3
Standard InChI Key: AQDPSNWSEXYDJN-UHFFFAOYSA-N
Associated Targets(Human)
C8166 1658 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Structural capsid protein 291 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 480.49 | Molecular Weight (Monoisotopic): 480.1661 | AlogP: 5.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.46 | Np Likeness Score: -0.55 |
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):