| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5173553
Max Phase: Preclinical
Molecular Formula: C18H25N7O5
Molecular Weight: 419.44
Associated Items:
Representations
Canonical SMILES: CC#CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C18H25N7O5/c1-2-3-5-24(6-4-10(19)18(28)29)7-11-13(26)14(27)17(30-11)25-9-23-12-15(20)21-8-22-16(12)25/h8-11,13-14,17,26-27H,4-7,19H2,1H3,(H,28,29)(H2,20,21,22)/t10-,11+,13+,14+,17+/m0/s1
Standard InChI Key: FEZMSVVCQAGCSK-YRGUDCOPSA-N
Associated Targets(Human)
TRDMT1 Tbio tRNA (cytosine(38)-C(5))-methyltransferase (277 Activities)
DNMT3A Tclin DNA (cytosine-5)-methyltransferase 3A (310 Activities)
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NSUN2 Tbio RNA cytosine C(5)-methyltransferase NSUN2 (11 Activities)
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NSUN6 Tbio tRNA (cytosine(72)-C(5))-methyltransferase NSUN6 (10 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 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: 419.44 | Molecular Weight (Monoisotopic): 419.1917 | AlogP: -1.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 185.87 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.89 | CX Basic pKa: 9.19 | CX LogP: -3.67 | CX LogD: -3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: 0.74 |
References
| 1. Schwickert M, Fischer TR, Zimmermann RA, Hoba SN, Meidner JL, Weber M, Weber M, Stark MM, Koch J, Jung N, Kersten C, Windbergs M, Lyko F, Helm M, Schirmeister T.. (2022) Discovery of Inhibitors of DNA Methyltransferase 2, an Epitranscriptomic Modulator and Potential Target for Cancer Treatment., 65 (14.0): [PMID:35849534] [10.1021/acs.jmedchem.2c00388] |
Source
Source(1):