| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794026
Max Phase: Preclinical
Molecular Formula: C29H33ClN12O9
Molecular Weight: 729.11
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)Cc2ccc(Cl)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C29H33ClN12O9/c30-14-2-1-13(5-15(14)42(47)48)6-39(7-16-20(44)22(46)28(50-16)40-11-37-18-24(31)33-9-35-26(18)40)3-4-49-23-21(45)17(8-43)51-29(23)41-12-38-19-25(32)34-10-36-27(19)41/h1-2,5,9-12,16-17,20-23,28-29,43-46H,3-4,6-8H2,(H2,31,33,35)(H2,32,34,36)/t16-,17-,20-,21-,22-,23-,28-,29-/m1/s1
Standard InChI Key: IMQCIAAEWSIDFW-SIWDPEQMSA-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: 729.11 | Molecular Weight (Monoisotopic): 728.2182 | AlogP: -0.85 | #Rotatable Bonds: 12 |
| Polar Surface Area: 294.23 | Molecular Species: NEUTRAL | HBA: 20 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.35 | CX Basic pKa: 6.71 | CX LogP: -0.73 | CX LogD: -0.81 |
| Aromatic Rings: 5 | Heavy Atoms: 51 | QED Weighted: 0.07 | Np Likeness Score: -0.02 |
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):