| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3926568
Max Phase: Preclinical
Molecular Formula: C13H18N4O3S
Molecular Weight: 310.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC1(O)CN(Cc2c[nH]c3c(=O)[nH]cnc23)CC1O
Standard InChI: InChI=1S/C13H18N4O3S/c1-21-6-13(20)5-17(4-9(13)18)3-8-2-14-11-10(8)15-7-16-12(11)19/h2,7,9,14,18,20H,3-6H2,1H3,(H,15,16,19)
Standard InChI Key: ZEGPJIDHJRYULC-UHFFFAOYSA-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: 310.38 | Molecular Weight (Monoisotopic): 310.1100 | AlogP: -0.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: 7.42 | CX LogP: -1.05 | CX LogD: -1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: -0.13 |
References
| 1. (2016) Methods, assays and compounds for treating bacterial infections by inhibiting methylthioinosine phosphorylase, |
Source
Source(1):