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ID: ALA3110363
Max Phase: Preclinical
Molecular Formula: C28H28N6O4S
Molecular Weight: 544.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCc1nnc2c3ccccc3c(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)nn12
Standard InChI: InChI=1S/C28H28N6O4S/c1-28(2,3)38-27(35)29-18-24-31-32-26-23-15-8-7-14-22(23)25(33-34(24)26)20-12-9-13-21(16-20)39(36,37)30-17-19-10-5-4-6-11-19/h4-16,30H,17-18H2,1-3H3,(H,29,35)
Standard InChI Key: DNXSPHDLFXTFKQ-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain and PHD finger-containing protein 3 154 Activities
Cat eye syndrome critical region protein 2 340 Activities
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PH-interacting protein 91 Activities
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Bromodomain-containing protein 4 13122 Activities
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Transcription initiation factor TFIID subunit 1-like 141 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
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Transcription activator BRG1 263 Activities
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ATPase family AAA domain-containing protein 2 598 Activities
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Protein polybromo-1 712 Activities
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Histone acetyltransferase PCAF 884 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Bromodomain adjacent to zinc finger domain protein 2A 266 Activities
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Nuclear body protein SP140 54 Activities
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CREB-binding protein 1602 Activities
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Bromodomain-containing protein 9 684 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: 544.64 | Molecular Weight (Monoisotopic): 544.1893 | AlogP: 4.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.46 | CX Basic pKa: 0.39 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: -1.70 |
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):