| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550132
Max Phase: Preclinical
Molecular Formula: C19H13N3O5S
Molecular Weight: 395.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)c2ccc(-c3ccc(C=C4C(=O)NC(=S)NC4=O)o3)cc2C1=O
Standard InChI: InChI=1S/C19H13N3O5S/c1-2-22-17(25)11-5-3-9(7-12(11)18(22)26)14-6-4-10(27-14)8-13-15(23)20-19(28)21-16(13)24/h3-8H,2H2,1H3,(H2,20,21,23,24,28)
Standard InChI Key: ZTOXNVXRMPKNML-UHFFFAOYSA-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 |
|---|
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: 395.40 | Molecular Weight (Monoisotopic): 395.0576 | AlogP: 1.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 108.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.43 | CX Basic pKa: | CX LogP: 1.60 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: -1.11 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):