| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202653
Max Phase: Preclinical
Molecular Formula: C24H26N6O
Molecular Weight: 414.51
Associated Items:
Representations
Canonical SMILES: CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)C1CCC(Nc2ccc(C#N)cn2)CC1
Standard InChI: InChI=1S/C24H26N6O/c1-17(31)30(22-8-4-19(5-9-22)20-15-27-29(2)16-20)23-10-6-21(7-11-23)28-24-12-3-18(13-25)14-26-24/h3-5,8-9,12,14-16,21,23H,6-7,10-11H2,1-2H3,(H,26,28)
Standard InChI Key: JNKXYDCPHHUMKG-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 12 438 Activities
Cyclin-dependent kinase 2 9050 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 414.51 | Molecular Weight (Monoisotopic): 414.2168 | AlogP: 4.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.77 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.68 | Np Likeness Score: -2.02 |
References
| 1. Lei P, Zhang J, Liao P, Ren C, Wang J, Wang Y.. (2022) Current progress and novel strategies that target CDK12 for drug discovery., 240 [PMID:35868123] [10.1016/j.ejmech.2022.114603] |
Source
Source(1):