| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283866
Max Phase: Preclinical
Molecular Formula: C25H43N15O6S
Molecular Weight: 681.79
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@H](CCNC(=N)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
Standard InChI: InChI=1S/C25H43N15O6S/c26-12(2-1-4-32-24(29)30)22(45)35-8-15(41)39-13(20(28)44)3-5-33-25(31)34-6-7-47-9-14-17(42)18(43)23(46-14)40-11-38-16-19(27)36-10-37-21(16)40/h10-14,17-18,23,42-43H,1-9,26H2,(H2,28,44)(H,35,45)(H,39,41)(H2,27,36,37)(H4,29,30,32)(H3,31,33,34)/t12-,13+,14+,17+,18+,23+/m0/s1
Standard InChI Key: CDHNSYFOBQQCHE-GBXCTRARSA-N
Associated Targets(Human)
PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)
PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
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CARM1 Tchem Histone-arginine methyltransferase CARM1 (564 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 681.79 | Molecular Weight (Monoisotopic): 681.3241 | AlogP: -5.06 | #Rotatable Bonds: 18 |
| Polar Surface Area: 356.43 | Molecular Species: BASE | HBA: 15 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 17 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.08 | CX Basic pKa: 12.07 | CX LogP: -6.13 | CX LogD: -11.47 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.04 | Np Likeness Score: 0.31 |
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):