| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270911
Max Phase: Preclinical
Molecular Formula: C12H15N5O2
Molecular Weight: 261.29
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@]2(CO)C[C@H]12
Standard InChI: InChI=1S/C12H15N5O2/c13-10-9-11(15-4-14-10)17(5-16-9)7-1-8(19)12(3-18)2-6(7)12/h4-8,18-19H,1-3H2,(H2,13,14,15)/t6-,7+,8+,12-/m1/s1
Standard InChI Key: GJDYOCPKYJVOMS-MOEZTCPLSA-N
Associated Targets(Human)
Equilibrative nucleoside transporter 1 1711 Activities
Sodium/nucleoside cotransporter 1 13 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sodium/nucleoside cotransporter 2 91 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 261.29 | Molecular Weight (Monoisotopic): 261.1226 | AlogP: -0.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.76 | CX LogP: -1.49 | CX LogD: -1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: 1.28 |
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):