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ID: ALA4204052
Max Phase: Preclinical
Molecular Formula: C22H25N3O2
Molecular Weight: 363.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)c(C)c1
Standard InChI: InChI=1S/C22H25N3O2/c1-13-5-9-18(14(2)11-13)23-21(26)16-6-10-19-20(12-16)25(17-7-8-17)15(3)22(27)24(19)4/h5-6,9-12,15,17H,7-8H2,1-4H3,(H,23,26)
Standard InChI Key: AGXLYDHFSKEGCV-UHFFFAOYSA-N
Associated Targets(Human)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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MM1.S (1111 Activities)
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ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)
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ATAD2B Tchem ATPase family AAA domain-containing protein 2B (90 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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BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)
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BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)
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BRD7 Tchem Bromodomain-containing protein 7 (146 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 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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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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TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 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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BRWD1 Tbio Bromodomain and WD repeat-containing protein 1 (55 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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: 363.46 | Molecular Weight (Monoisotopic): 363.1947 | AlogP: 3.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.90 | Np Likeness Score: -1.27 |
References
| 1. Hu J, Wang Y, Li Y, Cao D, Xu L, Song S, Damaneh MS, Li J, Chen Y, Wang X, Chen L, Shen J, Miao Z, Xiong B.. (2018) Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups., 150 [PMID:29525435] [10.1016/j.ejmech.2018.02.070] |
Source
Source(1):