ID: ALA4095030
Chembl Id: CHEMBL4095030
PubChem CID: 137655002
Max Phase: Preclinical
Molecular Formula: C16H17N3Na3O17P3
Molecular Weight: 619.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1nc(OCc2ccccc2[N+](=O)[O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C16H20N3O17P3.3Na/c20-13-11(8-33-38(28,29)36-39(30,31)35-37(25,26)27)34-15(14(13)21)18-6-5-12(17-16(18)22)32-7-9-3-1-2-4-10(9)19(23)24;;;/h1-6,11,13-15,20-21H,7-8H2,(H,28,29)(H,30,31)(H2,25,26,27);;;/q;3*+1/p-3/t11-,13-,14-,15-;;;/m1.../s1
Standard InChI Key: MFHBWTMNZIQWRS-GXYUULLCSA-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: 619.26 | Molecular Weight (Monoisotopic): 619.0006 | AlogP: -0.31 | #Rotatable Bonds: 12 |
| Polar Surface Area: 296.77 | Molecular Species: ACID | HBA: 15 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: ┄ | CX LogP: -1.24 | CX LogD: -8.65 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.10 | Np Likeness Score: 0.53 |
| 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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