| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278294
Max Phase: Preclinical
Molecular Formula: C22H25F3N8O7
Molecular Weight: 570.49
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C22H25F3N8O7/c23-22(24,25)11-5-10(1-2-13(11)33(38)39)6-31(4-3-12(26)21(36)37)7-14-16(34)17(35)20(40-14)32-9-30-15-18(27)28-8-29-19(15)32/h1-2,5,8-9,12,14,16-17,20,34-35H,3-4,6-7,26H2,(H,36,37)(H2,27,28,29)/t12-,14+,16+,17+,20+/m0/s1
Standard InChI Key: JPECMMZHGMEUBF-SQIXAUHQSA-N
Associated Targets(Human)
TRDMT1 Tbio tRNA (cytosine(38)-C(5))-methyltransferase (277 Activities)
NSUN2 Tbio RNA cytosine C(5)-methyltransferase NSUN2 (11 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NSUN6 Tbio tRNA (cytosine(72)-C(5))-methyltransferase NSUN6 (10 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 570.49 | Molecular Weight (Monoisotopic): 570.1798 | AlogP: 0.26 | #Rotatable Bonds: 10 |
| Polar Surface Area: 229.01 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.46 | CX Basic pKa: 9.19 | CX LogP: -2.17 | CX LogD: -2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: -0.16 |
References
| 1. Schwickert M, Zimmermann RA, Habeck T, Hoba SN, Nidoieva Z, Fischer TR, Stark MM, Kersten C, Lermyte F, Helm M, Schirmeister T.. (2023) Covalent S-Adenosylhomocysteine-Based DNA Methyltransferase 2 Inhibitors with a New Type of Aryl Warhead., 14 (6): [PMID:37312859] [10.1021/acsmedchemlett.3c00062] |
Source
Source(1):