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ID: ALA4781472
Max Phase: Preclinical
Molecular Formula: C16H16BrN3O4S
Molecular Weight: 426.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC
Standard InChI: InChI=1S/C16H16BrN3O4S/c1-9-11-7-13(12(18-2)8-15(11)24-19-9)20-25(21,22)16-6-10(17)4-5-14(16)23-3/h4-8,18,20H,1-3H3
Standard InChI Key: DVWBDPNOOAMAKK-UHFFFAOYSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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BRD1 Tchem Bromodomain-containing protein 1 (256 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
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KAT2B Tchem Histone acetyltransferase PCAF (884 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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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
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CREBBP Tchem CREB-binding protein (1602 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: Unknown | 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: 426.29 | Molecular Weight (Monoisotopic): 425.0045 | AlogP: 3.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.64 | CX Basic pKa: 3.08 | CX LogP: 2.06 | CX LogD: 1.45 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.65 |
References
| 1. Zhang M,Zhang Y,Song M,Xue X,Wang J,Wang C,Zhang C,Li C,Xiang Q,Zou L,Wu X,Wu C,Dong B,Xue W,Zhou Y,Chen H,Wu D,Ding K,Xu Y. (2018) Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)., 61 (7.0): [PMID:29566488] [10.1021/acs.jmedchem.8b00103] |
Source
Source(1):