| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793480
Max Phase: Preclinical
Molecular Formula: C24H29N5O2
Molecular Weight: 419.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cn2)C1
Standard InChI: InChI=1S/C24H29N5O2/c1-4-22(30)29-11-5-6-18(14-29)19-10-9-17(13-25-19)23(15(2)3)24(31)26-21-12-20(27-28-21)16-7-8-16/h4,6,9-10,12-13,15-16,23H,1,5,7-8,11,14H2,2-3H3,(H2,26,27,28,31)
Standard InChI Key: NJVMZQYUJOCBPO-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: 419.53 | Molecular Weight (Monoisotopic): 419.2321 | AlogP: 3.86 | #Rotatable Bonds: 7 |
| 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: 11.26 | CX Basic pKa: 4.12 | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -0.54 |
References
| 1. (2019) Substituted Pyrazole Derivatives As Selective CDK12/13 Inhibitors, |
Source
Source(1):