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ID: ALA4077619
Max Phase: Preclinical
Molecular Formula: C21H15N3O3
Molecular Weight: 357.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)ccc21
Standard InChI: InChI=1S/C21H15N3O3/c1-22-16-10-9-13(11-17(16)23(2)21(22)27)24-19(25)14-7-3-5-12-6-4-8-15(18(12)14)20(24)26/h3-11H,1-2H3
Standard InChI Key: PKAHAABFUSYZKX-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain-containing protein 1 256 Activities
Peregrin 2217 Activities
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Bromodomain-containing protein 4 13122 Activities
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Bromodomain and PHD finger-containing protein 3 154 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: 357.37 | Molecular Weight (Monoisotopic): 357.1113 | AlogP: 2.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.03 |
References
| 1. Bouché L, Christ CD, Siegel S, Fernández-Montalván AE, Holton SJ, Fedorov O, Ter Laak A, Sugawara T, Stöckigt D, Tallant C, Bennett J, Monteiro O, Díaz-Sáez L, Siejka P, Meier J, Pütter V, Weiske J, Müller S, Huber KVM, Hartung IV, Haendler B.. (2017) Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains., 60 (9): [PMID:28402630] [10.1021/acs.jmedchem.7b00306] |
Source
Source(1):