| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4573540
Max Phase: Preclinical
Molecular Formula: C25H21ClFN5O5
Molecular Weight: 525.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=C(\NC(=O)c2cccc(F)c2)C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1
Standard InChI: InChI=1S/C25H21ClFN5O5/c1-31(2)20-8-6-15(7-9-20)10-21(29-24(34)16-4-3-5-19(27)12-16)25(35)30-28-14-17-11-18(26)13-22(23(17)33)32(36)37/h3-14,33H,1-2H3,(H,29,34)(H,30,35)/b21-10-,28-14+
Standard InChI Key: OQMUAWHLLSXXHM-YZKDSCDESA-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: 525.92 | Molecular Weight (Monoisotopic): 525.1215 | AlogP: 4.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 137.17 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.72 | CX Basic pKa: 4.51 | CX LogP: 4.27 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.18 | Np Likeness Score: -1.98 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):