| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5073005
Max Phase: Preclinical
Molecular Formula: C28H39FN8O4
Molecular Weight: 570.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCOCCOc1cc2[nH]c(CNc3nc(OCC[C@@H]4CCCCN4)nc4c3ncn4C(C)C)nc2cc1F
Standard InChI: InChI=1S/C28H39FN8O4/c1-18(2)37-17-32-25-26(35-28(36-27(25)37)41-9-7-19-6-4-5-8-30-19)31-16-24-33-21-14-20(29)23(15-22(21)34-24)40-13-12-39-11-10-38-3/h14-15,17-19,30H,4-13,16H2,1-3H3,(H,33,34)(H,31,35,36)/t19-/m0/s1
Standard InChI Key: GKZGFKSLDNZKLW-IBGZPJMESA-N
Associated Targets(Human)
CDK12/Cyclin K 892 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 570.67 | Molecular Weight (Monoisotopic): 570.3078 | AlogP: 3.99 | #Rotatable Bonds: 15 |
| Polar Surface Area: 133.26 | Molecular Species: BASE | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 10.14 | CX LogP: 2.72 | CX LogD: 0.23 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.18 | Np Likeness Score: -1.06 |
References
| 1. Niu T, Li K, Jiang L, Zhou Z, Hong J, Chen X, Dong X, He Q, Cao J, Yang B, Zhu CL.. (2022) Noncovalent CDK12/13 dual inhibitors-based PROTACs degrade CDK12-Cyclin K complex and induce synthetic lethality with PARP inhibitor., 228 [PMID:34864331] [10.1016/j.ejmech.2021.114012] |
Source
Source(1):