| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2336371
Max Phase: Preclinical
Molecular Formula: C7H10N6
Molecular Weight: 178.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc2c(N)nc(N)nc21
Standard InChI: InChI=1S/C7H10N6/c1-2-13-3-10-4-5(8)11-7(9)12-6(4)13/h3H,2H2,1H3,(H4,8,9,11,12)
Standard InChI Key: FDBDETBIRVYJIJ-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: 178.20 | Molecular Weight (Monoisotopic): 178.0967 | AlogP: 0.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 95.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.71 | CX LogP: -0.10 | CX LogD: -0.11 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.64 | Np Likeness Score: -0.92 |
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):