| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2296285
Max Phase: Preclinical
Molecular Formula: C20H22N6O4S2
Molecular Weight: 474.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Nc1cnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1OCC1CCCCC1
Standard InChI: InChI=1S/C20H22N6O4S2/c27-25-17-12-22-19(24-18(17)30-13-14-4-2-1-3-5-14)23-15-6-8-16(9-7-15)32(28,29)26-20-21-10-11-31-20/h6-12,14H,1-5,13H2,(H,21,26)(H,22,23,24)
Standard InChI Key: JKEKTNKQNJPFHO-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: 474.57 | Molecular Weight (Monoisotopic): 474.1144 | AlogP: 4.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 135.53 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: 1.19 | CX LogP: 4.63 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.66 |
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):