| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4108769
Max Phase: Preclinical
Molecular Formula: C18H20N4O3S
Molecular Weight: 372.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c(CC3N[C@H](CSc4ccccc4)C(O)C3O)c[nH]c12
Standard InChI: InChI=1S/C18H20N4O3S/c23-16-12(6-10-7-19-15-14(10)20-9-21-18(15)25)22-13(17(16)24)8-26-11-4-2-1-3-5-11/h1-5,7,9,12-13,16-17,19,22-24H,6,8H2,(H,20,21,25)/t12?,13-,16?,17?/m1/s1
Standard InChI Key: MALVTYIYMAFEAR-NZJPAHGCSA-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: 372.45 | Molecular Weight (Monoisotopic): 372.1256 | AlogP: 0.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.03 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.10 | CX Basic pKa: 9.13 | CX LogP: 0.13 | CX LogD: -1.35 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: 0.17 |
References
| 1. (2016) Methods, assays and compounds for treating bacterial infections by inhibiting methylthioinosine phosphorylase, |
Source
Source(1):