| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277962
Max Phase: Preclinical
Molecular Formula: C19H19N5O5S
Molecular Weight: 429.46
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@]3(CO)C[C@H]23)cc1
Standard InChI: InChI=1S/C19H19N5O5S/c25-7-19-5-12(19)14(15(26)16(19)27)23-9-22-13-17(23)20-8-21-18(13)30-6-10-1-3-11(4-2-10)24(28)29/h1-4,8-9,12,14-16,25-27H,5-7H2/t12-,14-,15+,16+,19-/m1/s1
Standard InChI Key: SIQBJBAUFOIPDS-SHDVWELFSA-N
Associated Targets(Human)
Equilibrative nucleoside transporter 1 1711 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 429.46 | Molecular Weight (Monoisotopic): 429.1107 | AlogP: 1.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 147.43 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: 2.96 | CX LogP: 0.83 | CX LogD: 0.83 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: -0.21 |
References
| 1. Jacobson KA, Salmaso V, Suresh RR, Tosh DK.. (2021) Expanding the repertoire of methanocarba nucleosides from purinergic signaling to diverse targets., 12 (11.0): [PMID:34825182] [10.1039/D1MD00167A] |
Source
Source(1):