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ID: ALA223147
Max Phase: Preclinical
Molecular Formula: C21H24N4O
Molecular Weight: 348.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4
Standard InChI: InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
Standard InChI Key: AOMMPEGZDRAGRC-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 3 565 Activities
Serine/threonine-protein kinase Aurora-A 10240 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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HCT-116 91556 Activities
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HT-29 80576 Activities
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MCF7 126967 Activities
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MOLT-4 49676 Activities
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CDK6/cyclin D3 897 Activities
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Cyclin-dependent kinase 7 1512 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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|---|
Tyrosine-protein kinase SRC 10310 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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|---|
ALK tyrosine kinase receptor 7132 Activities
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|---|
NUAK family SNF1-like kinase 1 1769 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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CaM kinase IV 2116 Activities
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Casein kinase I delta 4546 Activities
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Casein kinase II alpha 3512 Activities
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Stem cell growth factor receptor 10667 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Death-associated protein kinase 1 1664 Activities
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Discoidin domain-containing receptor 2 2199 Activities
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|---|
Myotonin-protein kinase 927 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-A receptor 1 1040 Activities
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Ephrin type-A receptor 5 1056 Activities
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Ephrin type-B receptor 1 840 Activities
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Ephrin type-B receptor 4 3198 Activities
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Tyrosine-protein kinase FER 2362 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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LIM domain kinase 1 2329 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Maternal embryonic leucine zipper kinase 3491 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Misshapen-like kinase 1 2339 Activities
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Dual specificity mitogen-activated protein kinase kinase 6 1284 Activities
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Myosin light chain kinase, smooth muscle 1267 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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Serine/threonine-protein kinase MRCK-A 2525 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Hepatocyte growth factor-like protein 6 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Protein kinase C alpha 5923 Activities
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Protein kinase C gamma 2471 Activities
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Protein kinase C theta 3319 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Serine/threonine-protein kinase RIPK2 1546 Activities
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Macrophage-stimulating protein receptor 2327 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Serine/threonine-protein kinase SRPK1 2359 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Serine/threonine-protein kinase MARK1 1633 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Canis familiaris 36305 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 348.45 | Molecular Weight (Monoisotopic): 348.1950 | AlogP: 4.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.37 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.37 |
References
| 1. Rawson TE, Rüth M, Blackwood E, Burdick D, Corson L, Dotson J, Drummond J, Fields C, Georges GJ, Goller B, Halladay J, Hunsaker T, Kleinheinz T, Krell HW, Li J, Liang J, Limberg A, McNutt A, Moffat J, Phillips G, Ran Y, Safina B, Ultsch M, Walker L, Wiesmann C, Zhang B, Zhou A, Zhu BY, Rüger P, Cochran AG.. (2008) A pentacyclic aurora kinase inhibitor (AKI-001) with high in vivo potency and oral bioavailability., 51 (15): [PMID:18630890] [10.1021/jm800052b] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):