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ID: ALA5289762
Max Phase: Preclinical
Molecular Formula: C23H28N2O4
Molecular Weight: 396.49
Associated Items:
Representations
Canonical SMILES: C/C=C/Cn1cc(-c2cc(OC)c(C(C)(C)O)cc2OC)c2cc(C)[nH]c2c1=O
Standard InChI: InChI=1S/C23H28N2O4/c1-7-8-9-25-13-17(16-10-14(2)24-21(16)22(25)26)15-11-20(29-6)18(23(3,4)27)12-19(15)28-5/h7-8,10-13,24,27H,9H2,1-6H3/b8-7+
Standard InChI Key: QVMOJFHRHLLSOT-BQYQJAHWSA-N
Associated Targets(Human)
Bromodomain-containing protein 9 684 Activities
Bromodomain-containing protein 4 13122 Activities
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BRD4/BRD9 23 Activities
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Cat eye syndrome critical region protein 2 340 Activities
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Transcription initiation factor TFIID subunit 1 441 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 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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CREB-binding protein 1602 Activities
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Histone acetyltransferase p300 1259 Activities
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Nucleosome-remodeling factor subunit BPTF 194 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Protein polybromo-1 712 Activities
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Histone acetyltransferase PCAF 884 Activities
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Probable global transcription activator SNF2L2 466 Activities
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Transcription activator BRG1 263 Activities
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Transcription initiation factor TFIID subunit 1-like 141 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
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E3 ubiquitin-protein ligase TRIM33 162 Activities
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Bromodomain and WD repeat-containing protein 1 55 Activities
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BRD2/BRD9 12 Activities
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BRD3/BRD9 12 Activities
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BRD7/BRD9 4 Activities
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BRD8/BRD9 8 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 396.49 | Molecular Weight (Monoisotopic): 396.2049 | AlogP: 4.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.76 | CX Basic pKa: | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: 0.19 |
References
| 1. Crawford TD, Vartanian S, Côté A, Bellon S, Duplessis M, Flynn EM, Hewitt M, Huang HR, Kiefer JR, Murray J, Nasveschuk CG, Pardo E, Romero FA, Sandy P, Tang Y, Taylor AM, Tsui V, Wang J, Wang S, Zawadzke L, Albrecht BK, Magnuson SR, Cochran AG, Stokoe D.. (2017) Inhibition of bromodomain-containing protein 9 for the prevention of epigenetically-defined drug resistance., 27 (15): [PMID:28606761] [10.1016/j.bmcl.2017.05.063] |
Source
Source(1):