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ID: ALA3735816
Max Phase: Preclinical
Molecular Formula: C21H21N5O3
Molecular Weight: 391.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O
Standard InChI: InChI=1S/C21H21N5O3/c1-28-17-5-4-14-19(27)18(11-16-13-3-2-6-23-21(13)25-24-16)29-20(14)15(17)12-26-9-7-22-8-10-26/h2-6,11,22H,7-10,12H2,1H3,(H,23,24,25)/b18-11-
Standard InChI Key: LTBCTGZRPDHSAW-WQRHYEAKSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM3 4133 Activities
Tyrosine-protein kinase receptor FLT3 13481 Activities
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HERG 29587 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-A receptor 2 3499 Activities
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Ephrin type-B receptor 4 3198 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Protein tyrosine kinase 2 beta 2827 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Serine/threonine-protein kinase AKT 9192 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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CaM kinase IV 2116 Activities
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CDK2/Cyclin A2 2260 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Casein kinase I epsilon 1412 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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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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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 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 4 3212 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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Serine/threonine-protein kinase PIM2 5873 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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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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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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Serine/threonine-protein kinase RAF 4169 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: 391.43 | Molecular Weight (Monoisotopic): 391.1644 | AlogP: 1.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.37 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: 9.11 | CX LogP: 1.05 | CX LogD: -0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -0.84 |
References
| 1. Nakano H, Hasegawa T, Saito N, Furukawa K, Mukaida N, Kojima H, Okabe T, Nagano T.. (2015) Design and synthesis of an in vivo-efficacious PIM3 kinase inhibitor as a candidate anti-pancreatic cancer agent., 25 (24): [PMID:26547690] [10.1016/j.bmcl.2015.10.098] |
Source
Source(1):