| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196330
Max Phase: Preclinical
Molecular Formula: C22H19FN4O
Molecular Weight: 374.42
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1cccc(F)c1
Standard InChI: InChI=1S/C22H19FN4O/c23-19-5-2-6-20(13-19)27-22(28)25-9-7-15-3-1-4-16(11-15)18-12-17-8-10-24-21(17)26-14-18/h1-6,8,10-14H,7,9H2,(H,24,26)(H2,25,27,28)
Standard InChI Key: QGQGTPAYEJSFMJ-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: 374.42 | Molecular Weight (Monoisotopic): 374.1543 | AlogP: 4.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.81 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.02 | CX Basic pKa: 3.13 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.47 |
References
| 1. Zhang XX, Xiao Y, Yan YY, Wang YM, Jiang H, Wu L, Shi JB, Liu XH.. (2022) Discovery of the Novel 1H-Pyrrolo[2,3-b]pyridine Derivative as a Potent Type II CDK8 Inhibitor against Colorectal Cancer., 65 (18.0): [PMID:36068975] [10.1021/acs.jmedchem.2c00820] |
Source
Source(1):