| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4579580
Max Phase: Preclinical
Molecular Formula: C22H16BrN3O3S
Molecular Weight: 482.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1
Standard InChI: InChI=1S/C22H16BrN3O3S/c1-29-18-10-8-15(9-11-18)25-12-2-3-17(25)13-19-20(27)24-22(30)26(21(19)28)16-6-4-14(23)5-7-16/h2-13H,1H3,(H,24,27,30)/b19-13+
Standard InChI Key: USNHEGOFXRUJPK-CPNJWEJPSA-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: 482.36 | Molecular Weight (Monoisotopic): 481.0096 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.21 | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.53 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):