| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609662
Max Phase: Preclinical
Molecular Formula: C18H21N5O4S
Molecular Weight: 403.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C18H21N5O4S/c1-19-18-22-12-15(23(18)17-14(26)13(25)11(7-24)27-17)20-9-21-16(12)28-8-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,24-26H,7-8H2,1H3,(H,19,22)/t11-,13-,14-,17?/m1/s1
Standard InChI Key: KKNJFNBLFLWUJS-IKYDMHQPSA-N
Associated Targets(Human)
Equilibrative nucleoside transporter 1 1711 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: 403.46 | Molecular Weight (Monoisotopic): 403.1314 | AlogP: 0.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.55 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 2.77 | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: -0.11 |
References
| 1. Tromp RA, Spanjersberg RF, von Frijtag Drabbe Künzel JK, IJzerman AP.. (2005) Inhibition of nucleoside transport proteins by C8-alkylamine-substituted purines., 48 (1): [PMID:15634027] [10.1021/jm049303k] |
Source
Source(1):