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ID: ALA1922210
Max Phase: Preclinical
Molecular Formula: C21H31N7O
Molecular Weight: 397.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
Standard InChI: InChI=1S/C21H31N7O/c1-6-16(18(29)13(2)3)25-21-26-19(23-11-15-8-7-9-22-10-15)17-20(27-21)28(12-24-17)14(4)5/h7-10,12-14,16,18,29H,6,11H2,1-5H3,(H2,23,25,26,27)/t16-,18?/m0/s1
Standard InChI Key: AGGGWZCOULSEER-ATNAJCNCSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin E1 1877 Activities
Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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Cyclin-dependent kinase 7/ cyclin H 714 Activities
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MAP kinase ERK2 25055 Activities
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A2780 11979 Activities
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CH1 841 Activities
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HCT-116 91556 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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Cyclin-dependent kinase 7 1512 Activities
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Cyclin-dependent kinase 1 3927 Activities
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Cyclin-dependent kinase 2 9050 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Cyclin-dependent kinase 4 2749 Activities
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Associated Targets(non-human)
Liver 8163 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: 397.53 | Molecular Weight (Monoisotopic): 397.2590 | AlogP: 3.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 100.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.35 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -0.83 |
References
| 1. Wilson SC, Atrash B, Barlow C, Eccles S, Fischer PM, Hayes A, Kelland L, Jackson W, Jarman M, Mirza A, Moreno J, Nutley BP, Raynaud FI, Sheldrake P, Walton M, Westwood R, Whittaker S, Workman P, McDonald E.. (2011) Design, synthesis and biological evaluation of 6-pyridylmethylaminopurines as CDK inhibitors., 19 (22): [PMID:21982796] [10.1016/j.bmc.2011.08.051] |
| 2. (2014) Purine derivatives, |
Source
Source(2):