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ID: ALA2335931
Max Phase: Preclinical
Molecular Formula: C8H12N8
Molecular Weight: 220.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc2c(NC(=N)N)nc(N)nc21
Standard InChI: InChI=1S/C8H12N8/c1-2-16-3-12-4-5(13-7(9)10)14-8(11)15-6(4)16/h3H,2H2,1H3,(H6,9,10,11,13,14,15)
Standard InChI Key: QWMHGUQVUMPWQV-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Aurora kinase A/B 33 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: 220.24 | Molecular Weight (Monoisotopic): 220.1185 | AlogP: -0.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 131.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: -0.30 | CX LogD: -1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.41 | Np Likeness Score: -0.84 |
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):