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ID: ALA2336367
Max Phase: Preclinical
Molecular Formula: C8H13N9
Molecular Weight: 235.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1nc(N)nc2c1ncn2CCN
Standard InChI: InChI=1S/C8H13N9/c9-1-2-17-3-13-4-5(14-7(10)11)15-8(12)16-6(4)17/h3H,1-2,9H2,(H6,10,11,12,14,15,16)
Standard InChI Key: LLXFRSWPKMGMGX-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: 235.25 | Molecular Weight (Monoisotopic): 235.1294 | AlogP: -1.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 157.54 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.69 | CX LogP: -1.45 | CX LogD: -4.39 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.33 | Np Likeness Score: -0.75 |
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):