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ID: ALA2336376
Max Phase: Preclinical
Molecular Formula: C13H22N8O
Molecular Weight: 306.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
Standard InChI: InChI=1S/C13H22N8O/c1-4-8(14)5-22-13-19-10(18-12(15)16)9-11(20-13)21(6-17-9)7(2)3/h6-8H,4-5,14H2,1-3H3,(H4,15,16,18,19,20)/t8-/m1/s1
Standard InChI Key: OJNJHTYAWHGSHZ-MRVPVSSYSA-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: 306.37 | Molecular Weight (Monoisotopic): 306.1917 | AlogP: 0.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 140.75 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.57 | CX LogP: 0.93 | CX LogD: -1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: -0.45 |
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):