| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4579218
Max Phase: Preclinical
Molecular Formula: C22H16BrN3O4S
Molecular Weight: 498.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)Cn1c(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc2ccccc21
Standard InChI: InChI=1S/C22H16BrN3O4S/c1-30-19(27)12-25-16(9-13-5-2-3-8-18(13)25)11-17-20(28)24-22(31)26(21(17)29)15-7-4-6-14(23)10-15/h2-11H,12H2,1H3,(H,24,28,31)/b17-11+
Standard InChI Key: BJZZJCBZYOXLCT-GZTJUZNOSA-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: 498.36 | Molecular Weight (Monoisotopic): 497.0045 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.21 | CX Basic pKa: | CX LogP: 4.19 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -1.54 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):