| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3903885
Max Phase: Preclinical
Molecular Formula: C22H18ClN3O5
Molecular Weight: 439.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1Cl
Standard InChI: InChI=1S/C22H18ClN3O5/c1-29-9-10-30-22(28)18-19(27)17(11-13-12-25-20-14(13)5-4-8-24-20)31-21(18)26-16-7-3-2-6-15(16)23/h2-8,11-12,18H,9-10H2,1H3,(H,24,25)/b17-11-,26-21-
Standard InChI Key: OUXAQHSZFYCWLZ-ZFHJPSSFSA-N
Associated Targets(Human)
Cell division cycle 7-related protein kinase 1385 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 439.86 | Molecular Weight (Monoisotopic): 439.0935 | AlogP: 3.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: 3.25 | CX LogP: 3.79 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -0.85 |
References
| 1. (2014) Furanone derivative, |
Source
Source(1):