| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205330
Max Phase: Preclinical
Molecular Formula: C26H27N5O
Molecular Weight: 425.54
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccccc3)CC2)nc1
Standard InChI: InChI=1S/C26H27N5O/c27-17-21-11-16-25(28-19-21)30-22-12-14-24(15-13-22)31(23-9-5-2-6-10-23)26(32)29-18-20-7-3-1-4-8-20/h1-11,16,19,22,24H,12-15,18H2,(H,28,30)(H,29,32)
Standard InChI Key: VCNSLPOQKMCPOO-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: 425.54 | Molecular Weight (Monoisotopic): 425.2216 | AlogP: 5.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.70 | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.68 |
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):