| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115457
Max Phase: Preclinical
Molecular Formula: C15H22N4O2S
Molecular Weight: 322.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCSC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)CC1O
Standard InChI: InChI=1S/C15H22N4O2S/c1-2-3-22-8-11-6-19(7-12(11)20)5-10-4-16-14-13(10)17-9-18-15(14)21/h4,9,11-12,16,20H,2-3,5-8H2,1H3,(H,17,18,21)/t11-,12?/m1/s1
Standard InChI Key: NEFCDHVOIJJYDC-JHJMLUEUSA-N
Associated Targets(non-human)
S-methyl-5'-thioinosine phosphorylase 16 Activities
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: 322.43 | Molecular Weight (Monoisotopic): 322.1463 | AlogP: 1.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: 7.87 | CX LogP: 0.64 | CX LogD: 0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.48 |
References
| 1. (2016) Methods, assays and compounds for treating bacterial infections by inhibiting methylthioinosine phosphorylase, |
Source
Source(1):