| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4107138
Max Phase: Preclinical
Molecular Formula: C13H18N4O3S
Molecular Weight: 310.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC[C@H]1NC(Cc2c[nH]c3c(=O)[nH]cnc23)C(O)C1O
Standard InChI: InChI=1S/C13H18N4O3S/c1-21-4-8-12(19)11(18)7(17-8)2-6-3-14-10-9(6)15-5-16-13(10)20/h3,5,7-8,11-12,14,17-19H,2,4H2,1H3,(H,15,16,20)/t7?,8-,11?,12?/m1/s1
Standard InChI Key: WQYPXMQIKICDEI-VXFWDOBQSA-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: -0.78 | #Rotatable Bonds: 4 |
| 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: 10.11 | CX Basic pKa: 9.18 | CX LogP: -1.25 | CX LogD: -2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.49 |
References
| 1. (2016) Methods, assays and compounds for treating bacterial infections by inhibiting methylthioinosine phosphorylase, |
Source
Source(1):