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ID: ALA3108801
Max Phase: Preclinical
Molecular Formula: C26H23ClN6O3S
Molecular Weight: 535.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccccc4Cl)c3)nn12
Standard InChI: InChI=1S/C26H23ClN6O3S/c1-17-28-29-26-20-7-3-2-6-19(20)25(30-33(17)26)18-10-11-23(32-12-14-36-15-13-32)22(16-18)31-37(34,35)24-9-5-4-8-21(24)27/h2-11,16,31H,12-15H2,1H3
Standard InChI Key: WLUMGCPGWDQOSB-UHFFFAOYSA-N
Associated Targets(Human)
CREBBP Tchem CREB-binding protein (1602 Activities)
TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 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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CECR2 Tchem Cat eye syndrome critical region protein 2 (340 Activities)
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TAF1L Tchem Transcription initiation factor TFIID subunit 1-like (141 Activities)
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ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)
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KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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BRPF3 Tchem Bromodomain and PHD finger-containing protein 3 (154 Activities)
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BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 Activities)
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PHIP Tbio PH-interacting protein (91 Activities)
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PBRM1 Tchem Protein polybromo-1 (712 Activities)
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SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
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SP140 Tbio Nuclear body protein SP140 (54 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: 535.03 | Molecular Weight (Monoisotopic): 534.1241 | AlogP: 4.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.94 | CX Basic pKa: 1.49 | CX LogP: 3.82 | CX LogD: 3.36 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -2.12 |
References
| 1. Fedorov O, Lingard H, Wells C, Monteiro OP, Picaud S, Keates T, Yapp C, Philpott M, Martin SJ, Felletar I, Marsden BD, Filippakopoulos P, Müller S, Knapp S, Brennan PE.. (2014) [1,2,4]triazolo[4,3-a]phthalazines: inhibitors of diverse bromodomains., 57 (2): [PMID:24313754] [10.1021/jm401568s] |
Source
Source(1):