| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174472
Max Phase: Preclinical
Molecular Formula: C31H30N6O
Molecular Weight: 502.62
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(-c4cccnc4)cc3)CC2)nc1
Standard InChI: InChI=1S/C31H30N6O/c32-19-24-8-17-30(34-21-24)36-27-11-15-29(16-12-27)37(31(38)35-20-23-5-2-1-3-6-23)28-13-9-25(10-14-28)26-7-4-18-33-22-26/h1-10,13-14,17-18,21-22,27,29H,11-12,15-16,20H2,(H,34,36)(H,35,38)
Standard InChI Key: QQIVUNFCAOZJSD-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: 502.62 | Molecular Weight (Monoisotopic): 502.2481 | AlogP: 6.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.73 | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -1.63 |
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):