| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427701
Max Phase: Preclinical
Molecular Formula: C18H20N6O5
Molecular Weight: 400.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)NCc2ccccc2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C18H20N6O5/c19-15-12-16(22-8-21-15)24(9-23-12)17-14(26)13(25)11(29-17)7-28-18(27)20-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,25-26H,6-7H2,(H,20,27)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
Standard InChI Key: PUCKAXLHGJZQSM-LSCFUAHRSA-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: 400.40 | Molecular Weight (Monoisotopic): 400.1495 | AlogP: -0.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 157.64 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 3.94 | CX LogP: -0.04 | CX LogD: -0.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: 0.42 |
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):