| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670790
Max Phase: Preclinical
Molecular Formula: C21H22F3N5O4
Molecular Weight: 465.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCN(CC(F)(F)F)CC1
Standard InChI: InChI=1S/C21H22F3N5O4/c1-2-32-20(31)16-17(30)15(10-13-11-26-18-14(13)4-3-5-25-18)33-19(16)27-29-8-6-28(7-9-29)12-21(22,23)24/h3-5,10-11,16H,2,6-9,12H2,1H3,(H,25,26)/b15-10-,27-19-
Standard InChI Key: BQHLDEGCOQGGPS-VVRHTLEHSA-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: 465.43 | Molecular Weight (Monoisotopic): 465.1624 | AlogP: 2.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.12 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.06 | CX Basic pKa: 3.25 | CX LogP: 2.11 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.01 |
References
| 1. (2014) Furanone derivative, |
Source
Source(1):