| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670789
Max Phase: Preclinical
Molecular Formula: C20H22N4O5
Molecular Weight: 398.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1
Standard InChI: InChI=1S/C20H22N4O5/c1-12(2)28-20(26)16-17(25)15(29-19(16)23-24-6-8-27-9-7-24)10-13-11-22-18-14(13)4-3-5-21-18/h3-5,10-12,16H,6-9H2,1-2H3,(H,21,22)/b15-10-,23-19-
Standard InChI Key: WHTGDSWRGIDVQV-WZLCSDGJSA-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: 398.42 | Molecular Weight (Monoisotopic): 398.1590 | AlogP: 1.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.11 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: 3.25 | CX LogP: 1.51 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.74 |
References
| 1. (2014) Furanone derivative, |
Source
Source(1):