| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178679
Max Phase: Preclinical
Molecular Formula: C30H31N7O
Molecular Weight: 505.63
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
Standard InChI: InChI=1S/C30H31N7O/c1-36-21-25(20-34-36)24-8-12-27(13-9-24)37(30(38)33-18-22-5-3-2-4-6-22)28-14-10-26(11-15-28)35-29-16-7-23(17-31)19-32-29/h2-9,12-13,16,19-21,26,28H,10-11,14-15,18H2,1H3,(H,32,35)(H,33,38)
Standard InChI Key: KHMZQQYEYPDOBI-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: 505.63 | Molecular Weight (Monoisotopic): 505.2590 | AlogP: 5.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.87 | 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: 2.77 | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: -1.91 |
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):