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ID: ALA4650213
Max Phase: Preclinical
Molecular Formula: C19H19N3O2
Molecular Weight: 321.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(C=CN1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
Standard InChI: InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/t14-,15-/m1/s1
Standard InChI Key: INAICWLVUAKEPB-HUUCEWRRSA-N
Associated Targets(Human)
PBRM1 Tchem Protein polybromo-1 (712 Activities)
SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
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ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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PHIP Tbio PH-interacting protein (91 Activities)
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ASH1L Tbio Histone-lysine N-methyltransferase ASH1L (468 Activities)
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BAZ1A Tchem Bromodomain adjacent to zinc finger domain protein 1A (48 Activities)
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BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 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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BRD4 Tchem Bromodomain-containing protein 4 (13122 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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BRWD3 Tbio Bromodomain and WD repeat-containing protein 3 (17 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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ATAD2B Tchem ATPase family AAA domain-containing protein 2B (90 Activities)
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SP140L Tdark Nuclear body protein SP140-like protein (17 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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SP140 Tbio Nuclear body protein SP140 (54 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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TRIM28 Tbio Transcription intermediary factor 1-beta (21 Activities)
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TRIM66 Tbio Tripartite motif-containing protein 66 (5 Activities)
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BRWD1 Tbio Bromodomain and WD repeat-containing protein 1 (55 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 321.38 | Molecular Weight (Monoisotopic): 321.1477 | AlogP: 2.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.19 | CX Basic pKa: 5.62 | CX LogP: 3.17 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.34 |
References
| 1. Fedorov O,Castex J,Tallant C,Owen DR,Martin S,Aldeghi M,Monteiro O,Filippakopoulos P,Picaud S,Trzupek JD,Gerstenberger BS,Bountra C,Willmann D,Wells C,Philpott M,Rogers C,Biggin PC,Brennan PE,Bunnage ME,Schule R,Gunther T,Knapp S,Muller S.. (2015) Selective targeting of the BRG/PB1 bromodomains impairs embryonic and trophoblast stem cell maintenance., (10): [PMID:26702435] [10.1126/sciadv.1500723] |
Source
Source(1):