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ID: ALA4177288
Max Phase: Preclinical
Molecular Formula: C23H29N3O4
Molecular Weight: 411.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2CCN1CCOCC1
Standard InChI: InChI=1S/C23H29N3O4/c1-15-22(16(2)30-24-15)18-5-6-19-20(14-18)29-21(13-17-3-4-17)23(27)26(19)8-7-25-9-11-28-12-10-25/h5-6,14,17,21H,3-4,7-13H2,1-2H3/t21-/m1/s1
Standard InChI Key: YFSKCCISVWNMIQ-OAQYLSRUSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
CREBBP Tchem CREB-binding protein (1602 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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BRDT Tchem Bromodomain testis-specific protein (576 Activities)
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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 Activities)
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ASH1L Tbio Histone-lysine N-methyltransferase ASH1L (468 Activities)
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KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)
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LNCaP (8286 Activities)
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LNCaP C4-2B (271 Activities)
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CWR22R (2180 Activities)
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VCaP (1078 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: 411.50 | Molecular Weight (Monoisotopic): 411.2158 | AlogP: 3.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.04 | 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: 5.63 | CX LogP: 2.12 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -1.08 |
References
| 1. Xue X, Zhang Y, Wang C, Zhang M, Xiang Q, Wang J, Wang A, Li C, Zhang C, Zou L, Wang R, Wu S, Lu Y, Chen H, Ding K, Li G, Xu Y.. (2018) Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer., 152 [PMID:29758518] [10.1016/j.ejmech.2018.04.034] |
Source
Source(1):