| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2387171
Max Phase: Preclinical
Molecular Formula: C30H27F3N4O3
Molecular Weight: 548.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C2(CCc3cc(NC(=O)[C@@H]4CCCN4)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
Standard InChI: InChI=1S/C30H27F3N4O3/c1-36-24-12-9-19(30(31,32)33)17-25(24)37(21-6-3-2-4-7-21)28(40)29(27(36)39)14-13-18-16-20(10-11-22(18)29)35-26(38)23-8-5-15-34-23/h2-4,6-7,9-12,16-17,23,34H,5,8,13-15H2,1H3,(H,35,38)/t23-,29?/m0/s1
Standard InChI Key: WLMCIGOMLPRBAJ-QASNXKAYSA-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
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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: 548.57 | Molecular Weight (Monoisotopic): 548.2035 | AlogP: 4.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.75 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 9.47 | CX LogP: 4.47 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.46 | Np Likeness Score: -0.66 |
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):