| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444249
Max Phase: Preclinical
Molecular Formula: C22H26N8OS
Molecular Weight: 450.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c(CN3C[C@H](CSCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12
Standard InChI: InChI=1S/C22H26N8OS/c23-22-21-20(25-14-26-22)16(6-24-21)8-29-9-17(19(31)11-29)12-32-13-18-10-30(28-27-18)7-15-4-2-1-3-5-15/h1-6,10,14,17,19,24,31H,7-9,11-13H2,(H2,23,25,26)/t17-,19+/m1/s1
Standard InChI Key: BEYKDLZXMMCWIZ-MJGOQNOKSA-N
Associated Targets(Human)
MTAP Tchem S-methyl-5-thioadenosine phosphorylase (233 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 450.57 | Molecular Weight (Monoisotopic): 450.1950 | AlogP: 1.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 121.77 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 8.28 | CX LogP: 1.71 | CX LogD: 0.78 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.13 |
References
| 1. Harijan RK, Hoff O, Ducati RG, Firestone RS, Hirsch BM, Evans GB, Schramm VL, Tyler PC.. (2019) Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase., 62 (7): [PMID:30860833] [10.1021/acs.jmedchem.8b01642] |
Source
Source(1):