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ID: ALA4208129
Max Phase: Preclinical
Molecular Formula: C22H20N4O3S
Molecular Weight: 420.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccccn1)c1ccc(CS(C)(=O)=O)cc1-2
Standard InChI: InChI=1S/C22H20N4O3S/c1-25-12-17-16-9-14(13-30(2,28)29)6-7-18(16)26(19-5-3-4-8-23-19)11-15-10-24-21(20(15)17)22(25)27/h3-10,12,24H,11,13H2,1-2H3
Standard InChI Key: LJLJARSDBHJRGG-UHFFFAOYSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
MX1 (889 Activities)
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OPM-2 (216 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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BRDT Tchem Bromodomain testis-specific protein (576 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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BRD7 Tchem Bromodomain-containing protein 7 (146 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 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: 420.49 | Molecular Weight (Monoisotopic): 420.1256 | AlogP: 3.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.19 | CX Basic pKa: 4.92 | CX LogP: 1.38 | CX LogD: 1.37 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -0.91 |
References
| 1. Fidanze SD, Liu D, Mantei RA, Hasvold LA, Pratt JK, Sheppard GS, Wang L, Holms JH, Dai Y, Aguirre A, Bogdan A, Dietrich JD, Marjanovic J, Park CH, Hutchins CW, Lin X, Bui MH, Huang X, Wilcox D, Li L, Wang R, Kovar P, Magoc TJ, Rajaraman G, Albert DH, Shen Y, Kati WM, McDaniel KF.. (2018) Discovery and optimization of novel constrained pyrrolopyridone BET family inhibitors., 28 (10): [PMID:29678460] [10.1016/j.bmcl.2018.04.020] |
Source
Source(1):