| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644492
Max Phase: Preclinical
Molecular Formula: C20H26N4O3S
Molecular Weight: 402.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC(CN(Cc1ccccc1)Cc1c[nH]c2c(=O)[nH]cnc12)[C@H](O)CO
Standard InChI: InChI=1S/C20H26N4O3S/c1-28-12-16(17(26)11-25)10-24(8-14-5-3-2-4-6-14)9-15-7-21-19-18(15)22-13-23-20(19)27/h2-7,13,16-17,21,25-26H,8-12H2,1H3,(H,22,23,27)/t16?,17-/m1/s1
Standard InChI Key: GMTNOMALWYVUCZ-ZYMOGRSISA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 Activities
Associated Targets(non-human)
Purine nucleoside phosphorylase 81 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 402.52 | Molecular Weight (Monoisotopic): 402.1726 | AlogP: 1.59 | #Rotatable Bonds: 10 |
| Polar Surface Area: 105.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: 7.55 | CX LogP: 1.07 | CX LogD: 0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -0.36 |
References
| 1. (2014) Acyclic amine inhibitors of nucleoside phosphorylases and hydrolases, |
Source
Source(1):