| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2336384
Max Phase: Preclinical
Molecular Formula: C12H18N8
Molecular Weight: 274.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc2c(NC(=N)N)nc(NC3CC3)nc21
Standard InChI: InChI=1S/C12H18N8/c1-6(2)20-5-15-8-9(17-11(13)14)18-12(19-10(8)20)16-7-3-4-7/h5-7H,3-4H2,1-2H3,(H5,13,14,16,17,18,19)
Standard InChI Key: AOFAENYLJJMMGS-UHFFFAOYSA-N
Associated Targets(Human)
Aurora kinase A/B 33 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-dependent kinase 2/cyclin E1 1877 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-dependent kinase 1/cyclin B1 1887 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 274.33 | Molecular Weight (Monoisotopic): 274.1654 | AlogP: 1.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.02 | CX LogP: 0.89 | CX LogD: 0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: -0.83 |
References
| 1. Dolečková I, Cesnek M, Dračinský M, Brynda J, Voller J, Janeba Z, Kryštof V.. (2013) Synthesis and biological evaluation of guanidino analogues of roscovitine., 62 [PMID:23399722] [10.1016/j.ejmech.2013.01.021] |
Source
Source(1):