| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2296290
Max Phase: Preclinical
Molecular Formula: C21H29N5O4S
Molecular Weight: 447.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)cc1
Standard InChI: InChI=1S/C21H29N5O4S/c1-3-26(4-2)31(28,29)18-12-10-17(11-13-18)23-21-22-14-19(25-27)20(24-21)30-15-16-8-6-5-7-9-16/h10-14,16H,3-9,15H2,1-2H3,(H,22,23,24)
Standard InChI Key: NQIYAEQYNSJUOZ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin A 2220 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 447.56 | Molecular Weight (Monoisotopic): 447.1940 | AlogP: 4.61 | #Rotatable Bonds: 10 |
| Polar Surface Area: 113.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.82 | CX Basic pKa: 1.08 | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -1.53 |
References
| 1. Ece A, Sevin F. (2013) The discovery of potential cyclin A/CDK2 inhibitors: a combination of 3D QSAR pharmacophore modeling, virtual screening, and molecular docking studies, 22 (12): [10.1007/s00044-013-0571-y] |
Source
Source(1):