| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609376
Max Phase: Preclinical
Molecular Formula: C21H25N5O4S
Molecular Weight: 443.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(n2c(N3CCCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H25N5O4S/c27-10-14-16(28)17(29)20(30-14)26-18-15(24-21(26)25-8-4-5-9-25)19(23-12-22-18)31-11-13-6-2-1-3-7-13/h1-3,6-7,12,14,16-17,20,27-29H,4-5,8-11H2/t14-,16-,17-,20?/m1/s1
Standard InChI Key: DUACVZOIDOBZNS-FIALEDGQSA-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: 443.53 | Molecular Weight (Monoisotopic): 443.1627 | AlogP: 1.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.76 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 2.76 | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -0.39 |
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):