| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583179
Max Phase: Preclinical
Molecular Formula: C13H13N3O2S
Molecular Weight: 275.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)/C(=C\c2cccn2C)C(=O)NC1=S
Standard InChI: InChI=1S/C13H13N3O2S/c1-3-6-16-12(18)10(11(17)14-13(16)19)8-9-5-4-7-15(9)2/h3-5,7-8H,1,6H2,2H3,(H,14,17,19)/b10-8-
Standard InChI Key: HHLTVSSWZNQFDY-NTMALXAHSA-N
Associated Targets(Human)
Ectonucleoside triphosphate diphosphohydrolase 5 478 Activities
Associated Targets(non-human)
Uridylate kinase 158 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 275.33 | Molecular Weight (Monoisotopic): 275.0728 | AlogP: 0.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.68 | CX Basic pKa: | CX LogP: 1.85 | CX LogD: 1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.38 | Np Likeness Score: -1.83 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):