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ID: ALA5195502
Max Phase: Preclinical
Molecular Formula: C15H13ClN2O
Molecular Weight: 272.74
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C1NC(=O)c2c(Cl)cccc2N1
Standard InChI: InChI=1S/C15H13ClN2O/c1-9-5-2-3-6-10(9)14-17-12-8-4-7-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)
Standard InChI Key: ZDFFMEAQARQRHC-UHFFFAOYSA-N
Associated Targets(Human)
Protein polybromo-1 712 Activities
Histone-lysine N-methyltransferase ASH1L 468 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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LNCaP 8286 Activities
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E3 ubiquitin-protein ligase TRIM33 162 Activities
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Bromodomain-containing protein 7 146 Activities
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CREB-binding protein 1602 Activities
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Histone acetyltransferase p300 1259 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 4 13122 Activities
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Bromodomain testis-specific protein 576 Activities
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Cat eye syndrome critical region protein 2 340 Activities
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Histone acetyltransferase PCAF 884 Activities
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Transcription initiation factor TFIID subunit 1-like 141 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 2B 90 Activities
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Bromodomain-containing protein 1 256 Activities
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Peregrin 2217 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Bromodomain and WD repeat-containing protein 1 55 Activities
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PH-interacting protein 91 Activities
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Nucleosome-remodeling factor subunit BPTF 194 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 |
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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: 272.74 | Molecular Weight (Monoisotopic): 272.0716 | AlogP: 3.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.39 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -0.81 |
References
| 1. Shishodia S, Nuñez R, Strohmier BP, Bursch KL, Goetz CJ, Olp MD, Jensen DR, Fenske TG, Ordonez-Rubiano SC, Blau ME, Roach MK, Peterson FC, Volkman BF, Dykhuizen EC, Smith BC.. (2022) Selective and Cell-Active PBRM1 Bromodomain Inhibitors Discovered through NMR Fragment Screening., 65 (20.0): [PMID:36227159] [10.1021/acs.jmedchem.2c00864] |
Source
Source(1):