| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4448347
Max Phase: Preclinical
Molecular Formula: C14H19N3O2S
Molecular Weight: 293.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]ccc23)C[C@@H]1O
Standard InChI: InChI=1S/C14H19N3O2S/c1-20-8-10-6-17(7-12(10)18)5-9-4-16-13-11(9)2-3-15-14(13)19/h2-4,10,12,16,18H,5-8H2,1H3,(H,15,19)/t10-,12+/m1/s1
Standard InChI Key: CGSPOTXJOXLMDQ-PWSUYJOCSA-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: 293.39 | Molecular Weight (Monoisotopic): 293.1198 | AlogP: 1.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.33 | CX Basic pKa: 8.37 | CX LogP: 0.47 | CX LogD: -0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.29 |
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):