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ID: ALA2338334
Max Phase: Preclinical
Molecular Formula: C18H19N3O
Molecular Weight: 293.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C/C(=C\c2ccccn2)C(=O)[C@H](Cc2ccccn2)C1
Standard InChI: InChI=1S/C18H19N3O/c1-21-12-14(10-16-6-2-4-8-19-16)18(22)15(13-21)11-17-7-3-5-9-20-17/h2-10,15H,11-13H2,1H3/b14-10+/t15-/m1/s1
Standard InChI Key: XNBNPTNODRUPCB-YVGNARHYSA-N
Associated Targets(Human)
MAP kinase-activated protein kinase 2 4814 Activities
MAP kinase p38 alpha 12866 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase Nek1 1886 Activities
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MAP kinase ERK2 25055 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 619 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase AKT 9192 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: 293.37 | Molecular Weight (Monoisotopic): 293.1528 | AlogP: 2.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.77 | CX LogP: 2.02 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.71 |
References
| 1. Brown A, Shi Q, Moore TW, Yoon Y, Prussia A, Maddox C, Liotta DC, Shim H, Snyder JP.. (2013) Monocarbonyl curcumin analogues: heterocyclic pleiotropic kinase inhibitors that mediate anticancer properties., 56 (9): [PMID:23550937] [10.1021/jm4002692] |
Source
Source(1):