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ID: ALA5170047
Max Phase: Preclinical
Molecular Formula: C28H34N10O7
Molecular Weight: 622.64
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
Standard InChI: InChI=1S/C28H34N10O7/c1-44-26(42)15-8-14-4-5-16(10-17(14)18(39)9-15)37-28(43)32-7-3-2-6-31-27(30)33-11-19-21(40)22(41)25(45-19)38-13-36-20-23(29)34-12-35-24(20)38/h4-5,8-10,12-13,19,21-22,25,39-41H,2-3,6-7,11H2,1H3,(H2,29,34,35)(H3,30,31,33)(H2,32,37,43)/t19-,21-,22-,25-/m1/s1
Standard InChI Key: AUWUXQSTBMRGEC-PTGPVQHPSA-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 |
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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: 622.64 | Molecular Weight (Monoisotopic): 622.2612 | AlogP: 0.39 | #Rotatable Bonds: 10 |
| 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: 8.68 | CX Basic pKa: 11.83 | CX LogP: -0.34 | CX LogD: -1.57 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.05 | Np Likeness Score: 0.12 |
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):