| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799386
Max Phase: Preclinical
Molecular Formula: C19H20N6O
Molecular Weight: 348.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CN1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
Standard InChI: InChI=1S/C19H20N6O/c20-12-25-7-1-2-15(11-25)16-6-3-13(10-21-16)8-19(26)22-18-9-17(23-24-18)14-4-5-14/h2-3,6,9-10,14H,1,4-5,7-8,11H2,(H2,22,23,24,26)
Standard InChI Key: VCTNHSZSTVBGCV-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 12 438 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 348.41 | Molecular Weight (Monoisotopic): 348.1699 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.31 | CX Basic pKa: 3.17 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -1.01 |
References
| 1. (2019) Substituted Pyrazole Derivatives As Selective CDK12/13 Inhibitors, |
Source
Source(1):