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ID: ALA575927
Max Phase: Preclinical
Molecular Formula: C16H23N5O
Molecular Weight: 301.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC/N=C(\N)NN/C=C1\C=Nc2ccc(CO)cc21
Standard InChI: InChI=1S/C16H23N5O/c1-2-3-4-7-18-16(17)21-20-10-13-9-19-15-6-5-12(11-22)8-14(13)15/h5-6,8-10,20,22H,2-4,7,11H2,1H3,(H3,17,18,21)/b13-10+
Standard InChI Key: URPUECXJHQGUDU-JLHYYAGUSA-N
Associated Targets(Human)
PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)
A549 (127892 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 301.39 | Molecular Weight (Monoisotopic): 301.1903 | AlogP: 1.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.03 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.80 | CX LogP: 1.61 | CX LogD: -0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.27 | Np Likeness Score: 0.11 |
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):