| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427695
Max Phase: Preclinical
Molecular Formula: C12H15N5O6
Molecular Weight: 325.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H15N5O6/c1-21-12(20)22-2-5-7(18)8(19)11(23-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,2H2,1H3,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
Standard InChI Key: FSKTUPQNANMOKT-IOSLPCCCSA-N
Associated Targets(Human)
Sodium/nucleoside cotransporter 2 91 Activities
Molecule Features
| 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 |
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: 325.28 | Molecular Weight (Monoisotopic): 325.1022 | AlogP: -1.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 154.84 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 3.94 | CX LogP: -1.03 | CX LogD: -1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: 1.12 |
References
| 1. Tatani K, Hiratochi M, Nonaka Y, Isaji M, Shuto S.. (2015) Identification of 8-aminoadenosine derivatives as a new class of human concentrative nucleoside transporter 2 inhibitors., 6 (3): [PMID:25815140] [10.1021/ml500343r] |
Source
Source(1):