| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794435
Max Phase: Preclinical
Molecular Formula: C28H32N12O11S
Molecular Weight: 744.70
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)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C28H32N12O11S/c29-23-17-25(33-9-31-23)38(11-35-17)27-21(44)19(42)15(50-27)7-37(52(47,48)14-3-1-13(2-4-14)40(45)46)5-6-49-22-20(43)16(8-41)51-28(22)39-12-36-18-24(30)32-10-34-26(18)39/h1-4,9-12,15-16,19-22,27-28,41-44H,5-8H2,(H2,29,31,33)(H2,30,32,34)/t15-,16-,19-,20-,21-,22-,27-,28-/m1/s1
Standard InChI Key: AMGWTFVKYNMMDE-DWVGVLABSA-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: 744.70 | Molecular Weight (Monoisotopic): 744.2034 | AlogP: -2.32 | #Rotatable Bonds: 12 |
| Polar Surface Area: 328.37 | Molecular Species: NEUTRAL | HBA: 21 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.35 | CX Basic pKa: 5.22 | CX LogP: -2.23 | CX LogD: -2.23 |
| Aromatic Rings: 5 | Heavy Atoms: 52 | QED Weighted: 0.06 | Np Likeness Score: -0.01 |
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):