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ID: ALA5180108
Max Phase: Preclinical
Molecular Formula: C30H38N10O7
Molecular Weight: 650.70
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(O)c2ccc(NC(=O)NCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2c1
Standard InChI: InChI=1S/C30H38N10O7/c1-46-28(44)17-10-16-11-18(6-7-19(16)20(41)12-17)39-30(45)34-9-5-3-2-4-8-33-29(32)35-13-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h6-7,10-12,14-15,21,23-24,27,41-43H,2-5,8-9,13H2,1H3,(H2,31,36,37)(H3,32,33,35)(H2,34,39,45)/t21-,23-,24-,27-/m1/s1
Standard InChI Key: YPDKIXXYOHVHBD-VBHAUSMQSA-N
Associated Targets(Human)
PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)
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CARM1 Tchem Histone-arginine methyltransferase CARM1 (564 Activities)
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PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)
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PRMT6 Tchem Protein arginine N-methyltransferase 6 (321 Activities)
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PRMT7 Tchem Protein arginine N-methyltransferase 7 (86 Activities)
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PRMT8 Tchem Protein arginine N-methyltransferase 8 (122 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 650.70 | Molecular Weight (Monoisotopic): 650.2925 | AlogP: 1.17 | #Rotatable Bonds: 12 |
| Polar Surface Area: 254.88 | Molecular Species: BASE | HBA: 13 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.78 | CX Basic pKa: 11.84 | CX LogP: 0.54 | CX LogD: -0.76 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.05 | Np Likeness Score: 0.20 |
References
| 1. Iannelli G, Milite C, Marechal N, Cura V, Bonnefond L, Troffer-Charlier N, Feoli A, Rescigno D, Wang Y, Cipriano A, Viviano M, Bedford MT, Cavarelli J, Castellano S, Sbardella G.. (2022) Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach., 65 (17.0): [PMID:35482954] [10.1021/acs.jmedchem.2c00252] |
Source
Source(1):