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ID: ALA5207470
Max Phase: Preclinical
Molecular Formula: C22H18ClFN4O3
Molecular Weight: 440.86
Associated Items:
Representations
Canonical SMILES: COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(Cl)cc(-c4cnn(C)c4)c3F)c2c1
Standard InChI: InChI=1S/C22H18ClFN4O3/c1-12(29)19-9-17(20-8-15(31-3)4-5-28(19)20)22(30)26-18-7-14(23)6-16(21(18)24)13-10-25-27(2)11-13/h4-11H,1-3H3,(H,26,30)
Standard InChI Key: DXCRXRKPZWPTGN-UHFFFAOYSA-N
Associated Targets(Human)
CREB-binding protein 1602 Activities
LNCaP C4-2B 271 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: 440.86 | Molecular Weight (Monoisotopic): 440.1051 | AlogP: 4.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 1.77 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.55 |
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):