| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798931
Max Phase: Preclinical
Molecular Formula: C29H31F3N12O11S
Molecular Weight: 812.70
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(C(F)(F)F)cc2[N+](=O)[O-])[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C29H31F3N12O11S/c30-29(31,32)12-1-2-16(13(5-12)44(49)50)56(51,52)41(6-14-19(46)21(48)27(54-14)42-10-39-17-23(33)35-8-37-25(17)42)3-4-53-22-20(47)15(7-45)55-28(22)43-11-40-18-24(34)36-9-38-26(18)43/h1-2,5,8-11,14-15,19-22,27-28,45-48H,3-4,6-7H2,(H2,33,35,37)(H2,34,36,38)/t14-,15-,19-,20-,21-,22-,27-,28-/m1/s1
Standard InChI Key: NYZOGPLPCYMUOY-VYHVXXRISA-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: 812.70 | Molecular Weight (Monoisotopic): 812.1908 | AlogP: -1.30 | #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: -1.35 | CX LogD: -1.35 |
| Aromatic Rings: 5 | Heavy Atoms: 56 | QED Weighted: 0.06 | Np Likeness Score: -0.20 |
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):