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ID: ALA5280377
Max Phase: Preclinical
Molecular Formula: C24H29N5O
Molecular Weight: 403.53
Associated Items:
Representations
Canonical SMILES: OC(CN1CCc2ccccc2C1)Cn1cc(-c2cccc(NC3CCC3)c2)nn1
Standard InChI: InChI=1S/C24H29N5O/c30-23(15-28-12-11-18-5-1-2-6-20(18)14-28)16-29-17-24(26-27-29)19-7-3-10-22(13-19)25-21-8-4-9-21/h1-3,5-7,10,13,17,21,23,25,30H,4,8-9,11-12,14-16H2
Standard InChI Key: TWSZIJWRHOTZPA-UHFFFAOYSA-N
Associated Targets(Human)
PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)
Z-138 (387 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: 403.53 | Molecular Weight (Monoisotopic): 403.2372 | AlogP: 3.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.39 | CX LogP: 3.59 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.51 |
References
| 1. Fu S, Zheng Q, Zhang D, Lin C, Ouyang L, Zhang J, Chen L.. (2022) Medicinal chemistry strategies targeting PRMT5 for cancer therapy., 244 [PMID:36274274] [10.1016/j.ejmech.2022.114842] |
Source
Source(1):