| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793508
Max Phase: Preclinical
Molecular Formula: C28H31ClN12O11S
Molecular Weight: 779.15
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(Cl)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C28H31ClN12O11S/c29-13-2-1-12(5-14(13)41(46)47)53(48,49)38(6-15-19(43)21(45)27(51-15)39-10-36-17-23(30)32-8-34-25(17)39)3-4-50-22-20(44)16(7-42)52-28(22)40-11-37-18-24(31)33-9-35-26(18)40/h1-2,5,8-11,15-16,19-22,27-28,42-45H,3-4,6-7H2,(H2,30,32,34)(H2,31,33,35)/t15-,16-,19-,20-,21-,22-,27-,28-/m1/s1
Standard InChI Key: STBVZHYGQWMMTR-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: 779.15 | Molecular Weight (Monoisotopic): 778.1644 | AlogP: -1.66 | #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: -1.62 | CX LogD: -1.62 |
| Aromatic Rings: 5 | Heavy Atoms: 53 | QED Weighted: 0.06 | Np Likeness Score: -0.18 |
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):