| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4439224
Max Phase: Preclinical
Molecular Formula: C16H22N8OS
Molecular Weight: 374.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cc(CSC[C@H]2CN(Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1
Standard InChI: InChI=1S/C16H22N8OS/c1-23-5-12(21-22-23)8-26-7-11-4-24(6-13(11)25)3-10-2-18-15-14(10)19-9-20-16(15)17/h2,5,9,11,13,18,25H,3-4,6-8H2,1H3,(H2,17,19,20)/t11-,13+/m1/s1
Standard InChI Key: FGHURERXBFEJDR-YPMHNXCESA-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: 374.47 | Molecular Weight (Monoisotopic): 374.1637 | AlogP: 0.39 | #Rotatable Bonds: 6 |
| 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: -0.02 | CX LogD: -0.95 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -1.05 |
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):