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ID: ALA4585781
Max Phase: Preclinical
Molecular Formula: C17H17ClN4O4
Molecular Weight: 376.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H17ClN4O4/c18-9-3-1-8(2-4-9)11(23)14-12(24)13(25)17(26-14)22-6-5-10-15(19)20-7-21-16(10)22/h1-7,11-14,17,23-25H,(H2,19,20,21)/t11-,12+,13-,14-,17-/m1/s1
Standard InChI Key: ITEKIFMGFZAFPM-QFRSUPTLSA-N
Associated Targets(Human)
A549 (127892 Activities)
A-375 (9258 Activities)
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PRMT5 Tchem PRMT5/MEP50 complex (963 Activities)
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PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 376.80 | Molecular Weight (Monoisotopic): 376.0938 | AlogP: 1.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 126.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 6.51 | CX LogP: 1.11 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: 0.56 |
References
| 1. Lin H, Luengo JI.. (2019) Nucleoside protein arginine methyltransferase 5 (PRMT5) inhibitors., 29 (11): [PMID:30956011] [10.1016/j.bmcl.2019.03.042] |
| 2. 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):