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ID: ALA372585
Max Phase: Preclinical
Molecular Formula: C27H26N4O2
Molecular Weight: 438.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CC1CCn2c(c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
Standard InChI: InChI=1S/C27H26N4O2/c1-30(2)15-16-11-12-31-21-10-6-4-8-18(21)23(22(31)13-16)25-24(26(32)29-27(25)33)19-14-28-20-9-5-3-7-17(19)20/h3-10,14,16,28H,11-13,15H2,1-2H3,(H,29,32,33)
Standard InChI Key: KAUXQCPPAWLYAB-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM1 9629 Activities
AMP-activated protein kinase, alpha-2 subunit 1328 Activities
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CaM kinase I delta 2141 Activities
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CaM kinase I gamma 570 Activities
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CaM kinase II alpha 1938 Activities
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CaM kinase II beta 1626 Activities
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CaM kinase II delta 2813 Activities
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CaM kinase II gamma 1752 Activities
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CaM kinase IV 2116 Activities
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CaM-kinase kinase beta 1281 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 6 1724 Activities
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Cyclin-dependent kinase-like 1 420 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Dual specificty protein kinase CLK1 2189 Activities
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Dual specificity protein kinase CLK2 3942 Activities
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Dual specificity protein kinase CLK3 2711 Activities
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Casein kinase I gamma 1 2496 Activities
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Casein kinase I gamma 2 2539 Activities
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Casein kinase I isoform gamma-3 2408 Activities
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Death-associated protein kinase 3 2108 Activities
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Myotonin-protein kinase 927 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Dual specificity mitogen-activated protein kinase kinase 2 1262 Activities
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Dual specificity mitogen-activated protein kinase kinase 6 1284 Activities
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Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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MAP kinase p38 beta 2785 Activities
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MAP kinase ERK1 4725 Activities
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Mitogen-activated protein kinase 6 562 Activities
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Serine/threonine-protein kinase MST4 1915 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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Serine/threonine-protein kinase OSR1 463 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Serine/threonine-protein kinase PAK7 1760 Activities
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Serine/threonine-protein kinase PAK6 1915 Activities
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Serine/threonine-protein kinase PCTAIRE-1 829 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Serine/threonine-protein kinase PLK4 1882 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Serine/threonine-protein kinase RIO2 621 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Serine/threonine-protein kinase 2 1640 Activities
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Serine/threonine-protein kinase 10 2119 Activities
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Serine/threonine-protein kinase 16 910 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Serine/threonine-protein kinase 38 498 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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TRAF2- and NCK-interacting kinase 1174 Activities
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PDZ-binding kinase 995 Activities
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Serine/threonine-protein kinase VRK1 258 Activities
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Serine/threonine-protein kinase VRK2 740 Activities
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Inactive serine/threonine-protein kinase VRK3 156 Activities
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Serine/threonine-protein kinase 25 577 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: 438.53 | Molecular Weight (Monoisotopic): 438.2056 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.13 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 10.11 | CX LogP: 2.75 | CX LogD: 1.05 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -0.13 |
References
| 1. Bullock AN, Debreczeni JE, Fedorov OY, Nelson A, Marsden BD, Knapp S.. (2005) Structural basis of inhibitor specificity of the human protooncogene proviral insertion site in moloney murine leukemia virus (PIM-1) kinase., 48 (24): [PMID:16302800] [10.1021/jm0504858] |
| 2. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S.. (2007) A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases., 104 (51): [PMID:18077363] [10.1073/pnas.0708800104] |
Source
Source(1):