| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2387164
Max Phase: Preclinical
Molecular Formula: C24H20F3N3O3
Molecular Weight: 455.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)N(c2ccc(O)c(C)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
Standard InChI: InChI=1S/C24H20F3N3O3/c1-3-28-19-11-9-16(24(25,26)27)14-20(19)29(17-7-5-4-6-8-17)23(33)30(22(28)32)18-10-12-21(31)15(2)13-18/h4-14,31H,3H2,1-2H3
Standard InChI Key: FLYQTHHVARDDTM-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: 455.44 | Molecular Weight (Monoisotopic): 455.1457 | AlogP: 6.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.20 | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 5.51 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.00 |
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):