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ID: ALA4218735
Max Phase: Preclinical
Molecular Formula: C26H31N3O2
Molecular Weight: 417.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
Standard InChI: InChI=1S/C26H31N3O2/c1-18(31)29-24-9-8-21(19-10-12-27-13-11-19)14-25(24)28(16-26(29)20-6-7-20)15-22-4-2-3-5-23(22)17-30/h2-5,8-10,14,20,26-27,30H,6-7,11-13,15-17H2,1H3/t26-/m1/s1
Standard InChI Key: ARWMKZDWGIOCEU-AREMUKBSSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)
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BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)
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BRDT Tchem Bromodomain testis-specific protein (576 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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Hepatocyte (2737 Activities)
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PBMC (10003 Activities)
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Blood (2950 Activities)
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TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 Activities)
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BRWD1 Tbio Bromodomain and WD repeat-containing protein 1 (55 Activities)
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ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)
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BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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BRD1 Tchem Bromodomain-containing protein 1 (256 Activities)
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BRD7 Tchem Bromodomain-containing protein 7 (146 Activities)
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BRD8 Tbio Bromodomain-containing protein 8 (40 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
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BRPF3 Tchem Bromodomain and PHD finger-containing protein 3 (154 Activities)
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CECR2 Tchem Cat eye syndrome critical region protein 2 (340 Activities)
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CREBBP Tchem CREB-binding protein (1602 Activities)
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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
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BPTF Tchem Nucleosome-remodeling factor subunit BPTF (194 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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PBRM1 Tchem Protein polybromo-1 (712 Activities)
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KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)
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SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)
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SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
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TAF1L Tchem Transcription initiation factor TFIID subunit 1-like (141 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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TRIM33 Tchem E3 ubiquitin-protein ligase TRIM33 (162 Activities)
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Associated Targets(non-human)
Hepatocyte (2621 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: 417.55 | Molecular Weight (Monoisotopic): 417.2416 | AlogP: 3.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.81 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.59 | CX LogP: 2.80 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.78 | Np Likeness Score: 0.08 |
References
| 1. Law RP, Atkinson SJ, Bamborough P, Chung CW, Demont EH, Gordon LJ, Lindon M, Prinjha RK, Watson AJB, Hirst DJ.. (2018) Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain., 61 (10): [PMID:29656650] [10.1021/acs.jmedchem.7b01666] |
| 2. Carrasco K, Montersino C, Derviaux C, Saez-Ayala M, Hoffer L, Restouin A, Castellano R, Casassa J, Roche P, Pasquier E, Combes S, Morelli X, Collette Y, Betzi S.. (2022) CRCM5484: A BET-BDII Selective Compound with Differential Anti-leukemic Drug Modulation., 65 (7.0): [PMID:35348328] [10.1021/acs.jmedchem.1c02168] |
Source
Source(1):