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ID: ALA2336372
Max Phase: Preclinical
Molecular Formula: C9H13N9
Molecular Weight: 247.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1nc(N)nc2c1ncn2CCN=[N+]=[N-]
Standard InChI: InChI=1S/C9H13N9/c1-17(2)7-6-8(15-9(10)14-7)18(5-12-6)4-3-13-16-11/h5H,3-4H2,1-2H3,(H2,10,14,15)
Standard InChI Key: BTIZUQOCTJSNPA-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
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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: 247.27 | Molecular Weight (Monoisotopic): 247.1294 | AlogP: 0.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.37 | CX LogP: 0.61 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: -0.76 |
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):