| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2385135
Max Phase: Preclinical
Molecular Formula: C24H19F3N2O2
Molecular Weight: 424.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)C(c2ccccc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
Standard InChI: InChI=1S/C24H19F3N2O2/c1-2-28-19-14-13-17(24(25,26)27)15-20(19)29(18-11-7-4-8-12-18)23(31)21(22(28)30)16-9-5-3-6-10-16/h3-15,21H,2H2,1H3
Standard InChI Key: SIHMSDNDQPTUKO-UHFFFAOYSA-N
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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 |
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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: 424.42 | Molecular Weight (Monoisotopic): 424.1399 | AlogP: 5.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.53 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -0.94 |
References
| 1. Fader LD, Landry S, Goulet S, Morin S, Kawai SH, Bousquet Y, Dion I, Hucke O, Goudreau N, Lemke CT, Rancourt J, Bonneau P, Titolo S, Amad M, Garneau M, Duan J, Mason S, Simoneau B.. (2013) Optimization of a 1,5-dihydrobenzo[b][1,4]diazepine-2,4-dione series of HIV capsid assembly inhibitors 2: structure-activity relationships (SAR) of the C3-phenyl moiety., 23 (11): [PMID:23601710] [10.1016/j.bmcl.2013.03.074] |
| 2. 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):