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ID: ALA5192803
Max Phase: Preclinical
Molecular Formula: C27H26FN5O5
Molecular Weight: 519.53
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(OC(=O)N(C)C)ccn12
Standard InChI: InChI=1S/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36)
Standard InChI Key: UMURGYUDULFAPH-UHFFFAOYSA-N
Associated Targets(Human)
CREBBP Tchem CREB-binding protein (1602 Activities)
LNCaP C4-2B (271 Activities)
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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
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PHIP Tbio PH-interacting protein (91 Activities)
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CECR2 Tchem Cat eye syndrome critical region protein 2 (340 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)
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BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)
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BRDT Tchem Bromodomain testis-specific protein (576 Activities)
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SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
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LNCaP (8286 Activities)
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CWR22R (2180 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 519.53 | Molecular Weight (Monoisotopic): 519.1918 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.17 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 1.67 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: -0.83 |
References
| 1. Xiang Q, Wang C, Wu T, Zhang C, Hu Q, Luo G, Hu J, Zhuang X, Zou L, Shen H, Wu X, Zhang Y, Kong X, Liu J, Xu Y.. (2022) Design, Synthesis, and Biological Evaluation of 1-(Indolizin-3-yl)ethan-1-ones as CBP Bromodomain Inhibitors for the Treatment of Prostate Cancer., 65 (1.0): [PMID:34962793] [10.1021/acs.jmedchem.1c01864] |
Source
Source(1):