| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4452303
Max Phase: Preclinical
Molecular Formula: C22H16N2O3S2
Molecular Weight: 420.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Oc2ccc(NC(=O)c3cccs3)cc2)cc1)c1cccs1
Standard InChI: InChI=1S/C22H16N2O3S2/c25-21(19-3-1-13-28-19)23-15-5-9-17(10-6-15)27-18-11-7-16(8-12-18)24-22(26)20-4-2-14-29-20/h1-14H,(H,23,25)(H,24,26)
Standard InChI Key: JSAQHXIQUFLXCF-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: 420.52 | Molecular Weight (Monoisotopic): 420.0602 | AlogP: 6.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.48 | CX LogD: 5.48 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -1.20 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):