| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2296292
Max Phase: Preclinical
Molecular Formula: C19H22N6O2
Molecular Weight: 366.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCc1cccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)c1
Standard InChI: InChI=1S/C19H22N6O2/c20-10-9-13-7-4-8-15(11-13)22-19-23-17(21)16(25-26)18(24-19)27-12-14-5-2-1-3-6-14/h4,7-8,11,14H,1-3,5-6,9,12H2,(H3,21,22,23,24)
Standard InChI Key: HSOAJSRVFMRIRY-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: 366.43 | Molecular Weight (Monoisotopic): 366.1804 | AlogP: 4.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.27 | CX Basic pKa: 3.83 | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.10 |
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):