| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4568990
Max Phase: Preclinical
Molecular Formula: C15H11ClN2O2S
Molecular Weight: 318.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=C/C(=O)Nc2nc3ccc(Cl)cc3s2)o1
Standard InChI: InChI=1S/C15H11ClN2O2S/c1-9-2-4-11(20-9)5-7-14(19)18-15-17-12-6-3-10(16)8-13(12)21-15/h2-8H,1H3,(H,17,18,19)/b7-5+
Standard InChI Key: NHMNYLJEEJVCRA-FNORWQNLSA-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: 318.79 | Molecular Weight (Monoisotopic): 318.0230 | AlogP: 4.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.01 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -2.34 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):