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ID: ALA4749965
Max Phase: Preclinical
Molecular Formula: C22H25NO6
Molecular Weight: 399.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(C(N)=O)cc1Oc1ccc(OCCOC2CCOCC2)cc1
Standard InChI: InChI=1S/C22H25NO6/c1-15(24)20-7-2-16(22(23)25)14-21(20)29-19-5-3-17(4-6-19)27-12-13-28-18-8-10-26-11-9-18/h2-7,14,18H,8-13H2,1H3,(H2,23,25)
Standard InChI Key: UPEDYQOVHQWDCG-UHFFFAOYSA-N
Associated Targets(Human)
CDK8/Cyclin C 1054 Activities
Cell division cycle 2-like protein kinase 6 553 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 619 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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CaM kinase IV 2116 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK2/Cyclin C 1 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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CDK3/Cyclin E 905 Activities
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CDK4/Cyclin D3 681 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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CDK6/cyclin D3 897 Activities
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CDK7/Cyclin H/MNAT1 693 Activities
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CDK9/cyclin T1 2643 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Death-associated protein kinase 1 1664 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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MAP kinase ERK2 25055 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 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 4 5917 Activities
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Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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PDZ-binding kinase 995 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Rho-associated protein kinase 1 4723 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Testis-specific serine/threonine-protein kinase 1 2038 Activities
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MV4-11 7307 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 399.44 | Molecular Weight (Monoisotopic): 399.1682 | AlogP: 3.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.55 | CX Basic pKa: | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -0.52 |
References
| 1. (2020) Novel cyclin-dependent kinase 8 and/or 19 inhibitor, |
Source
Source(1):