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ID: ALA5189566
Max Phase: Preclinical
Molecular Formula: C23H20N4O4
Molecular Weight: 416.44
Associated Items:
Representations
Canonical SMILES: Cc1noc(C)c1COc1cccc(C(=O)NNC(=O)c2ccc3ccccc3n2)c1
Standard InChI: InChI=1S/C23H20N4O4/c1-14-19(15(2)31-27-14)13-30-18-8-5-7-17(12-18)22(28)25-26-23(29)21-11-10-16-6-3-4-9-20(16)24-21/h3-12H,13H2,1-2H3,(H,25,28)(H,26,29)
Standard InChI Key: FXHULYSZTRWMRO-UHFFFAOYSA-N
Associated Targets(Human)
PRMT5/MEP50 complex 963 Activities
LNCaP 8286 Activities
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Associated Targets(non-human)
COS-1 266 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: 416.44 | Molecular Weight (Monoisotopic): 416.1485 | AlogP: 3.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.30 | CX Basic pKa: 1.65 | CX LogP: 2.89 | CX LogD: 2.85 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.85 |
References
| 1. Asberry AM, Cai X, Deng X, Santiago U, Liu S, Sims HS, Liang W, Xu X, Wan J, Jiang W, Camacho CJ, Dai M, Hu CD.. (2022) Discovery and Biological Characterization of PRMT5:MEP50 Protein-Protein Interaction Inhibitors., 65 (20.0): [PMID:36206451] [10.1021/acs.jmedchem.2c01000] |
| 2. Asberry AM, Cai X, Deng X, Santiago U, Liu S, Sims HS, Liang W, Xu X, Wan J, Jiang W, Camacho CJ, Dai M, Hu CD.. (2022) Discovery and Biological Characterization of PRMT5:MEP50 Protein-Protein Interaction Inhibitors., 65 (20.0): [PMID:36206451] [10.1021/acs.jmedchem.2c01000] |
Source
Source(1):