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ID: ALA150261
Max Phase: Preclinical
Molecular Formula: C23H31N7
Molecular Weight: 405.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
Standard InChI: InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-
Standard InChI Key: JTVILUUAQWQWBK-IYARVYRRSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin E 1410 Activities
Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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Cyclin-dependent kinase 1/cyclin B 899 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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HT-29 80576 Activities
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HCT-15 51914 Activities
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A549 127892 Activities
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DMS-114 15429 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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Cyclin-dependent kinase 1 3927 Activities
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MV4-11 7307 Activities
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EOL1 427 Activities
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Kasumi 1 420 Activities
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K562 73714 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Cyclin-dependent kinase 2 9050 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: 405.55 | Molecular Weight (Monoisotopic): 405.2641 | AlogP: 4.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.68 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.45 | CX LogP: 3.53 | CX LogD: 0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -0.86 |
References
| 1. Dreyer MK, Borcherding DR, Dumont JA, Peet NP, Tsay JT, Wright PS, Bitonti AJ, Shen J, Kim SH.. (2001) Crystal structure of human cyclin-dependent kinase 2 in complex with the adenine-derived inhibitor H717., 44 (4): [PMID:11170642] [10.1021/jm001043t] |
| 2. Gucký T, Jorda R, Zatloukal M, Bazgier V, Berka K, Řezníčková E, Béres T, Strnad M, Kryštof V.. (2013) A novel series of highly potent 2,6,9-trisubstituted purine cyclin-dependent kinase inhibitors., 56 (15): [PMID:23829517] [10.1021/jm4006884] |
| 3. Vlková K, Gucký T, Peřina M, Řezníčková E, Kryštof V.. (2022) Synthesis and biological activity evaluation of novel 2,6,9-trisubstituted purine conjugates as potential protein kinases inhibitors., 60 [PMID:35124201] [10.1016/j.bmcl.2022.128603] |
Source
Source(1):