| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2336374
Max Phase: Preclinical
Molecular Formula: C12H20N8O
Molecular Weight: 292.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc2c(NC(=N)N)nc(NCCCO)nc21
Standard InChI: InChI=1S/C12H20N8O/c1-7(2)20-6-16-8-9(17-11(13)14)18-12(19-10(8)20)15-4-3-5-21/h6-7,21H,3-5H2,1-2H3,(H5,13,14,15,17,18,19)
Standard InChI Key: UCVJJUUVYWUKLA-UHFFFAOYSA-N
Associated Targets(Human)
Aurora kinase A/B 33 Activities
MCF7 126967 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 292.35 | Molecular Weight (Monoisotopic): 292.1760 | AlogP: 0.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 137.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.94 | CX LogP: -0.21 | CX LogD: -0.85 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.30 | Np Likeness Score: -0.62 |
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):