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ID: ALA5205514
Max Phase: Preclinical
Molecular Formula: C17H20N2O
Molecular Weight: 268.36
Associated Items:
Representations
Canonical SMILES: CCC(/C=C1\CCn2c1nc(=O)c1ccccc12)CC
Standard InChI: InChI=1S/C17H20N2O/c1-3-12(4-2)11-13-9-10-19-15-8-6-5-7-14(15)17(20)18-16(13)19/h5-8,11-12H,3-4,9-10H2,1-2H3/b13-11+
Standard InChI Key: HQQMGQIBANBVES-ACCUITESSA-N
Associated Targets(Human)
Protein polybromo-1 712 Activities
Probable global transcription activator SNF2L2 466 Activities
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Transcription activator BRG1 263 Activities
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Histone-lysine N-methyltransferase ASH1L 468 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: 268.36 | Molecular Weight (Monoisotopic): 268.1576 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.88 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -0.05 |
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):