| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4553529
Max Phase: Preclinical
Molecular Formula: C20H14N4O2S
Molecular Weight: 374.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccccc1
Standard InChI: InChI=1S/C20H14N4O2S/c25-18-16(19(26)22-20(27)21-18)11-14-12-24(15-9-5-2-6-10-15)23-17(14)13-7-3-1-4-8-13/h1-12H,(H2,21,22,25,26,27)
Standard InChI Key: ARYGXQSEHZQHMK-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 374.43 | Molecular Weight (Monoisotopic): 374.0837 | AlogP: 2.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.44 | CX Basic pKa: 1.29 | CX LogP: 3.79 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -1.66 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):