| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776021
Max Phase: Preclinical
Molecular Formula: C31H39N11O7
Molecular Weight: 677.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCc2ccccc2)CCO[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C31H39N11O7/c32-26-20-28(36-13-34-26)41(15-38-20)30-24(46)22(44)18(48-30)11-40(8-4-7-17-5-2-1-3-6-17)9-10-47-25-23(45)19(12-43)49-31(25)42-16-39-21-27(33)35-14-37-29(21)42/h1-3,5-6,13-16,18-19,22-25,30-31,43-46H,4,7-12H2,(H2,32,34,36)(H2,33,35,37)/t18-,19-,22-,23-,24-,25-,30-,31-/m1/s1
Standard InChI Key: IAQTXTINCSQHDY-UWNMKIOQSA-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: 677.72 | Molecular Weight (Monoisotopic): 677.3034 | AlogP: -0.98 | #Rotatable Bonds: 13 |
| Polar Surface Area: 251.09 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.35 | CX Basic pKa: 8.16 | CX LogP: -0.54 | CX LogD: -1.37 |
| Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.09 | Np Likeness Score: 0.44 |
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):