ID: ALA4076797
Chembl Id: CHEMBL4076797
PubChem CID: 137649074
Max Phase: Preclinical
Molecular Formula: C17H18N6Na3O16P3
Molecular Weight: 658.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(OCc2ccccc2[N+](=O)[O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C17H21N6O16P3.3Na/c18-17-20-14-11(15(21-17)35-5-8-3-1-2-4-9(8)23(26)27)19-7-22(14)16-13(25)12(24)10(37-16)6-36-41(31,32)39-42(33,34)38-40(28,29)30;;;/h1-4,7,10,12-13,16,24-25H,5-6H2,(H,31,32)(H,33,34)(H2,18,20,21)(H2,28,29,30);;;/q;3*+1/p-3/t10-,12-,13-,16-;;;/m1.../s1
Standard InChI Key: AJJIQMOJGGTCOH-DXFKGKJZSA-K
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 658.30 | Molecular Weight (Monoisotopic): 658.0227 | AlogP: -0.14 | #Rotatable Bonds: 12 |
| Polar Surface Area: 331.50 | Molecular Species: ACID | HBA: 17 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.39 | CX LogP: -3.74 | CX LogD: -8.28 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.08 | Np Likeness Score: 0.42 |
| 1. Ohno K, Sugiyama D, Takeshita L, Kanamori T, Masaki Y, Sekine M, Seio K.. (2017) Synthesis of photocaged 6-O-(2-nitrobenzyl)guanosine and 4-O-(2-nitrobenzyl) uridine triphosphates for photocontrol of the RNA transcription reaction., 25 (21): [PMID:28986114] [10.1016/j.bmc.2017.09.032] |
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