| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4568074
Max Phase: Preclinical
Molecular Formula: C20H16Cl2N2O4S
Molecular Weight: 451.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC2=NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)S2)cc1
Standard InChI: InChI=1S/C20H16Cl2N2O4S/c1-2-11-3-5-13(6-4-11)23-20-24-19(27)16(29-20)9-12-7-14(21)18(15(22)8-12)28-10-17(25)26/h3-9H,2,10H2,1H3,(H,25,26)(H,23,24,27)/b16-9-
Standard InChI Key: DMUZYZXSXAEAKM-SXGWCWSVSA-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: 451.33 | Molecular Weight (Monoisotopic): 450.0208 | AlogP: 5.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.99 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.99 | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -1.46 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):