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ID: ALA4099171
Max Phase: Preclinical
Molecular Formula: C23H16N4O3
Molecular Weight: 396.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1N1C(=O)c3cccc4cc(C#N)cc(c34)C1=O)n(C)c(=O)n2C
Standard InChI: InChI=1S/C23H16N4O3/c1-12-7-18-19(26(3)23(30)25(18)2)10-17(12)27-21(28)15-6-4-5-14-8-13(11-24)9-16(20(14)15)22(27)29/h4-10H,1-3H3
Standard InChI Key: KZNDNGJCFUTVMP-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain-containing protein 1 256 Activities
Peregrin 2217 Activities
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Transcription initiation factor TFIID subunit 1 441 Activities
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Bromodomain-containing protein 4 13122 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: 396.41 | Molecular Weight (Monoisotopic): 396.1222 | AlogP: 3.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 88.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.09 |
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):