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ID: ALA4637298
Max Phase: Preclinical
Molecular Formula: C23H23FN2O4
Molecular Weight: 410.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(C(=O)N[C@@H]2[C@@H]3COC[C@@H]32)cc2c1O[C@H](CF)[C@H]2c1ccccc1
Standard InChI: InChI=1S/C23H23FN2O4/c1-25-23(28)15-8-13(22(27)26-20-16-10-29-11-17(16)20)7-14-19(12-5-3-2-4-6-12)18(9-24)30-21(14)15/h2-8,16-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t16-,17+,18-,19+,20-/m1/s1
Standard InChI Key: WZQLVEPIBAOOGF-UJMXGEILSA-N
Associated Targets(Human)
Bromodomain-containing protein 4 13122 Activities
Bromodomain and WD repeat-containing protein 1 55 Activities
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E3 ubiquitin-protein ligase TRIM33 162 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
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Transcription initiation factor TFIID subunit 1-like 141 Activities
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Transcription initiation factor TFIID subunit 1 441 Activities
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Transcription activator BRG1 263 Activities
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Probable global transcription activator SNF2L2 466 Activities
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Histone acetyltransferase PCAF 884 Activities
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Protein polybromo-1 712 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Nucleosome-remodeling factor subunit BPTF 194 Activities
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Histone acetyltransferase p300 1259 Activities
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HERG 29587 Activities
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Cytochrome P450 3A4 53859 Activities
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ATPase family AAA domain-containing protein 2 598 Activities
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ATPase family AAA domain-containing protein 2B 90 Activities
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Bromodomain adjacent to zinc finger domain protein 2A 266 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Bromodomain-containing protein 1 256 Activities
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Bromodomain-containing protein 2 1296 Activities
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Bromodomain-containing protein 3 1086 Activities
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Bromodomain-containing protein 7 146 Activities
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Bromodomain-containing protein 8 40 Activities
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Bromodomain-containing protein 9 684 Activities
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Bromodomain testis-specific protein 576 Activities
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Peregrin 2217 Activities
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Bromodomain and PHD finger-containing protein 3 154 Activities
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Cat eye syndrome critical region protein 2 340 Activities
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CREB-binding protein 1602 Activities
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Blood 2950 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 410.45 | Molecular Weight (Monoisotopic): 410.1642 | AlogP: 2.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.39 | CX Basic pKa: | CX LogP: 1.33 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.79 | Np Likeness Score: 0.04 |
References
| 1. Preston A, Atkinson SJ, Bamborough P, Chung CW, Gordon LJ, Grandi P, Gray JRJ, Harrison LA, Lewis AJ, Lugo D, Messenger C, Michon AM, Mitchell DJ, Prinjha RK, Rioja I, Seal J, Taylor S, Thesmar P, Wall ID, Watson RJ, Woolven JM, Demont EH.. (2020) GSK973 Is an Inhibitor of the Second Bromodomains (BD2s) of the Bromodomain and Extra-Terminal (BET) Family., 11 (8): [PMID:32832027] [10.1021/acsmedchemlett.0c00247] |
Source
Source(1):