| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799777
Max Phase: Preclinical
Molecular Formula: C22H25N5O2
Molecular Weight: 391.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C)C(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
Standard InChI: InChI=1S/C22H25N5O2/c1-14(2)22(29)27-9-3-4-17(13-27)18-8-5-15(12-23-18)10-21(28)24-20-11-19(25-26-20)16-6-7-16/h4-5,8,11-12,16H,1,3,6-7,9-10,13H2,2H3,(H2,24,25,26,28)
Standard InChI Key: KKBGPXKESUWDQK-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 12 438 Activities
Cyclin-dependent kinase 13 570 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 391.48 | Molecular Weight (Monoisotopic): 391.2008 | AlogP: 3.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.31 | CX Basic pKa: 4.15 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -0.88 |
References
| 1. (2019) Substituted Pyrazole Derivatives As Selective CDK12/13 Inhibitors, |
Source
Source(1):