| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783707
Max Phase: Preclinical
Molecular Formula: C29H34ClN11O7
Molecular Weight: 684.11
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)cc2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C29H34ClN11O7/c30-15-3-1-14(2-4-15)7-39(8-16-20(43)22(45)28(47-16)40-12-37-18-24(31)33-10-35-26(18)40)5-6-46-23-21(44)17(9-42)48-29(23)41-13-38-19-25(32)34-11-36-27(19)41/h1-4,10-13,16-17,20-23,28-29,42-45H,5-9H2,(H2,31,33,35)(H2,32,34,36)/t16-,17-,20-,21-,22-,23-,28-,29-/m1/s1
Standard InChI Key: MTKQLADCZHXSQO-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: 684.11 | Molecular Weight (Monoisotopic): 683.2331 | AlogP: -0.76 | #Rotatable Bonds: 11 |
| 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: 7.34 | CX LogP: -0.67 | CX LogD: -0.95 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.10 | Np Likeness Score: 0.25 |
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):