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ID: ALA3091673
Max Phase: Preclinical
Molecular Formula: C25H25N5O4
Molecular Weight: 459.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2
Standard InChI: InChI=1S/C25H25N5O4/c1-33-22-7-15-5-6-30(12-16(15)8-23(22)34-2)13-24(31)28-17-3-4-21-19(9-17)20(25(32)29-21)10-18-11-26-14-27-18/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,26,27)(H,28,31)(H,29,32)/b20-10-
Standard InChI Key: ZDNTZQGZVGAPGQ-JMIUGGIZSA-N
Associated Targets(Human)
A549 127892 Activities
Serine/threonine-protein kinase AKT 9192 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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ASPC1 1310 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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AMP-activated protein kinase, AMPK 12273 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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CaM kinase II alpha 1938 Activities
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Serine/threonine-protein kinase MRCK-A 2525 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK2/Cyclin A2 2260 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 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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Casein kinase I alpha 2581 Activities
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Casein kinase I gamma 1 2496 Activities
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Casein kinase II alpha (prime) 1587 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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G protein-coupled receptor kinase 5 1126 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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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Dual specificity mitogen-activated protein kinase kinase 2 1262 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase ERK1 4725 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Serine/threonine-protein kinase MARK1 1633 Activities
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Serine/threonine-protein kinase PAK6 1915 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Protein kinase C alpha 5923 Activities
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Protein kinase C-binding protein 1 8 Activities
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Protein kinase C delta 2953 Activities
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Protein kinase C epsilon 1520 Activities
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Protein kinase C zeta 2414 Activities
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Rho-associated protein kinase 1 4723 Activities
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Rho-associated protein kinase 2 6206 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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CDK7/Cyclin H/MNAT1 693 Activities
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CDK9/cyclin T1 2643 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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PI4-kinase beta subunit 1593 Activities
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PI3-kinase p110-alpha/p85-alpha 2589 Activities
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PI3-kinase p110-delta/p85-alpha 1508 Activities
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PI3-kinase p110-gamma subunit 5411 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Associated Targets(non-human)
RAC-alpha serine/threonine-protein kinase 147 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 |
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Properties
| Molecular Weight: 459.51 | Molecular Weight (Monoisotopic): 459.1907 | AlogP: 2.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.32 | CX Basic pKa: 6.64 | CX LogP: 1.64 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: -1.02 |
References
| 1. Nesi G, Sestito S, Mey V, Ricciardi S, Falasca M, Danesi R, Lapucci A, Breschi MC, Fogli S, Rapposelli S.. (2013) Synthesis of Novel 3,5-Disubstituted-2-oxindole Derivatives As Antitumor Agents against Human Nonsmall Cell Lung Cancer., 4 (12): [PMID:24900620] [10.1021/ml400162g] |
| 2. Sestito S, Nesi G, Daniele S, Martelli A, Digiacomo M, Borghini A, Pietra D, Calderone V, Lapucci A, Falasca M, Parrella P, Notarangelo A, Breschi MC, Macchia M, Martini C, Rapposelli S.. (2015) Design and synthesis of 2-oxindole based multi-targeted inhibitors of PDK1/Akt signaling pathway for the treatment of glioblastoma multiforme., 105 [PMID:26498573] [10.1016/j.ejmech.2015.10.020] |
| 3. Dhokne P, Sakla AP, Shankaraiah N.. (2021) Structural insights of oxindole based kinase inhibitors as anticancer agents: Recent advances., 216 [PMID:33721669] [10.1016/j.ejmech.2021.113334] |
Source
Source(1):