| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205448
Max Phase: Preclinical
Molecular Formula: C32H32N6O2
Molecular Weight: 532.65
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cccc1=O
Standard InChI: InChI=1S/C32H32N6O2/c1-37-29(8-5-9-31(37)39)25-11-15-27(16-12-25)38(32(40)35-21-23-6-3-2-4-7-23)28-17-13-26(14-18-28)36-30-19-10-24(20-33)22-34-30/h2-12,15-16,19,22,26,28H,13-14,17-18,21H2,1H3,(H,34,36)(H,35,40)
Standard InChI Key: CEXGJBJPUFDWAH-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: | 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: 532.65 | Molecular Weight (Monoisotopic): 532.2587 | AlogP: 5.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.70 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.33 | Np Likeness Score: -1.50 |
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):