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ID: ALA5196972
Max Phase: Preclinical
Molecular Formula: C20H22N2O4S
Molecular Weight: 386.47
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
Standard InChI: InChI=1S/C20H22N2O4S/c1-13(23)22-10-9-16-11-17(6-7-18(16)22)21-27(24,25)20-12-15(14-3-4-14)5-8-19(20)26-2/h5-8,11-12,14,21H,3-4,9-10H2,1-2H3
Standard InChI Key: GUDHFUSYMUTOKE-UHFFFAOYSA-N
Associated Targets(Human)
TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
BRPF1 Tchem Peregrin (2217 Activities)
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LNCaP C4-2B (271 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: 386.47 | Molecular Weight (Monoisotopic): 386.1300 | AlogP: 3.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.08 | CX Basic pKa: | CX LogP: 2.23 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.86 | Np Likeness Score: -1.48 |
References
| 1. Xiang Q, Luo G, Zhang C, Hu Q, Wang C, Wu T, Xu H, Hu J, Zhuang X, Zhang M, Wu S, Xu J, Zhang Y, Liu J, Xu Y.. (2022) Discovery, optimization and evaluation of 1-(indolin-1-yl)ethan-1-ones as novel selective TRIM24/BRPF1 bromodomain inhibitors., 236 [PMID:35385803] [10.1016/j.ejmech.2022.114311] |
Source
Source(1):