| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271114
Max Phase: Preclinical
Molecular Formula: C17H16F3N7O
Molecular Weight: 391.36
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(c2ccc3nncn3n2)C1
Standard InChI: InChI=1S/C17H16F3N7O/c18-17(19,20)11-2-1-3-12(8-11)22-16(28)23-13-6-7-26(9-13)15-5-4-14-24-21-10-27(14)25-15/h1-5,8,10,13H,6-7,9H2,(H2,22,23,28)
Standard InChI Key: QRHAQVXPRQBAPR-UHFFFAOYSA-N
Associated Targets(Human)
Cell division protein kinase 8 1536 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 391.36 | Molecular Weight (Monoisotopic): 391.1368 | AlogP: 2.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 1.45 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -2.93 |
References
| 1. Wu D, Zhang Z, Chen X, Yan Y, Liu X.. (2021) Angel or Devil ? - CDK8 as the new drug target., 213 [PMID:33257171] [10.1016/j.ejmech.2020.113043] |
Source
Source(1):