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ID: ALA2336387
Max Phase: Preclinical
Molecular Formula: C14H22N8O
Molecular Weight: 318.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc2c(NC(=N)N)nc(OC[C@H]3CCCN3)nc21
Standard InChI: InChI=1S/C14H22N8O/c1-8(2)22-7-18-10-11(19-13(15)16)20-14(21-12(10)22)23-6-9-4-3-5-17-9/h7-9,17H,3-6H2,1-2H3,(H4,15,16,19,20,21)/t9-/m1/s1
Standard InChI Key: KGKVLKDXPJRNHF-SECBINFHSA-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: 318.39 | Molecular Weight (Monoisotopic): 318.1917 | AlogP: 0.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.76 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.33 | CX LogP: 0.89 | CX LogD: -2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -0.27 |
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):