ID: ALA4451807
Chembl Id: CHEMBL4451807
PubChem CID: 155521487
Max Phase: Preclinical
Molecular Formula: C16H19N7OS
Molecular Weight: 357.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncnc2c(CN3C[C@H](CSc4ncccn4)[C@@H](O)C3)c[nH]c12
Standard InChI: InChI=1S/C16H19N7OS/c17-15-14-13(21-9-22-15)10(4-20-14)5-23-6-11(12(24)7-23)8-25-16-18-2-1-3-19-16/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1
Standard InChI Key: AIJJPCYAYWUQQZ-NEPJUHHUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 357.44 | Molecular Weight (Monoisotopic): 357.1372 | AlogP: 0.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.47 | CX Basic pKa: 7.95 | CX LogP: 0.57 | CX LogD: -0.08 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -0.80 |
| 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(1):
