| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2296288
Max Phase: Preclinical
Molecular Formula: C18H22N4O3
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Nc1cnc(Nc2cccc(CO)c2)nc1OCC1CCCCC1
Standard InChI: InChI=1S/C18H22N4O3/c23-11-14-7-4-8-15(9-14)20-18-19-10-16(22-24)17(21-18)25-12-13-5-2-1-3-6-13/h4,7-10,13,23H,1-3,5-6,11-12H2,(H,19,20,21)
Standard InChI Key: IRXXTCIJUUOCGV-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: 342.40 | Molecular Weight (Monoisotopic): 342.1692 | AlogP: 4.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.08 | CX Basic pKa: 1.43 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.80 |
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):