| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4576292
Max Phase: Preclinical
Molecular Formula: C23H19N3O3S2
Molecular Weight: 449.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2csc3nc(SCc4c(C)noc4C)n(-c4ccccc4)c(=O)c23)o1
Standard InChI: InChI=1S/C23H19N3O3S2/c1-13-9-10-19(28-13)18-12-30-21-20(18)22(27)26(16-7-5-4-6-8-16)23(24-21)31-11-17-14(2)25-29-15(17)3/h4-10,12H,11H2,1-3H3
Standard InChI Key: MZEOYHBYPRVYNK-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 449.56 | Molecular Weight (Monoisotopic): 449.0868 | AlogP: 5.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.53 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: -2.50 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):