| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2296287
Max Phase: Preclinical
Molecular Formula: C18H21N5O3
Molecular Weight: 355.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)cc1
Standard InChI: InChI=1S/C18H21N5O3/c19-16(24)13-6-8-14(9-7-13)21-18-20-10-15(23-25)17(22-18)26-11-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H2,19,24)(H,20,21,22)
Standard InChI Key: FLXKJXLZBWOYGN-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: 355.40 | Molecular Weight (Monoisotopic): 355.1644 | AlogP: 3.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.45 | CX Basic pKa: 1.27 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.13 |
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):