| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269057
Max Phase: Preclinical
Molecular Formula: C21H30N4O2S
Molecular Weight: 402.56
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)n[nH]2)cc(C2CCCC2)c1
Standard InChI: InChI=1S/C21H30N4O2S/c1-15-11-17(16-5-3-4-6-16)13-18(12-15)20-14-21(24-23-20)22-19-7-9-25(10-8-19)28(2,26)27/h11-14,16,19H,3-10H2,1-2H3,(H2,22,23,24)
Standard InChI Key: ZOXVLQJLCGPMJJ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin E1 1877 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: 402.56 | Molecular Weight (Monoisotopic): 402.2089 | AlogP: 3.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.15 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: -1.51 |
References
| 1. Yu Y, Huang J, He H, Han J, Ye G, Xu T, Sun X, Chen X, Ren X, Li C, Li H, Huang W, Liu Y, Wang X, Gao Y, Cheng N, Guo N, Chen X, Feng J, Hua Y, Liu C, Zhu G, Xie Z, Yao L, Zhong W, Chen X, Liu W, Li H.. (2023) Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design., 14 (3): [PMID:36923916] [10.1021/acsmedchemlett.2c00515] |
Source
Source(1):