| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778451
Max Phase: Preclinical
Molecular Formula: C26H36N12O9
Molecular Weight: 660.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCO[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C26H36N12O9/c27-11(26(43)44)1-2-36(5-12-16(40)18(42)24(46-12)37-9-34-14-20(28)30-7-32-22(14)37)3-4-45-19-17(41)13(6-39)47-25(19)38-10-35-15-21(29)31-8-33-23(15)38/h7-13,16-19,24-25,39-42H,1-6,27H2,(H,43,44)(H2,28,30,32)(H2,29,31,33)/t11-,12+,13+,16+,17+,18+,19+,24+,25+/m0/s1
Standard InChI Key: VARPYCITMAHXAE-CZUOOHDMSA-N
Associated Targets(Human)
RNMT Tchem mRNA cap guanine-N7 methyltransferase (30 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 660.65 | Molecular Weight (Monoisotopic): 660.2728 | AlogP: -3.81 | #Rotatable Bonds: 13 |
| Polar Surface Area: 314.41 | Molecular Species: ZWITTERION | HBA: 20 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.60 | CX Basic pKa: 9.19 | CX LogP: -6.37 | CX LogD: -6.38 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.07 | Np Likeness Score: 0.71 |
References
| 1. Ahmed-Belkacem R,Sutto-Ortiz P,Guiraud M,Canard B,Vasseur JJ,Decroly E,Debart F. (2020) Synthesis of adenine dinucleosides SAM analogs as specific inhibitors of SARS-CoV nsp14 RNA cap guanine-N7-methyltransferase., 201 [PMID:32563813] [10.1016/j.ejmech.2020.112557] |
Source
Source(1):