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ID: ALA2386796
Max Phase: Preclinical
Molecular Formula: C31H38N8O3
Molecular Weight: 570.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
Standard InChI: InChI=1S/C31H38N8O3/c1-20-16-23(10-11-24(20)32-30(41)34-28-18-26(42-37-28)31(2,3)4)25-17-27(36-35-25)33-29(40)22-8-6-21(7-9-22)19-39-14-12-38(5)13-15-39/h6-11,16-18H,12-15,19H2,1-5H3,(H2,32,34,37,41)(H2,33,35,36,40)
Standard InChI Key: AEOFEGDYORZHFE-UHFFFAOYSA-N
Associated Targets(Human)
U-937 7138 Activities
K562 73714 Activities
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MV4-11 7307 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 619 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Macrophage-stimulating protein receptor 2327 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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MAP kinase p38 alpha 12866 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Ephrin type-A receptor 2 3499 Activities
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Ephrin type-A receptor 1 1040 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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CDK2/Cyclin A2 2260 Activities
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Serine/threonine-protein kinase MRCK-A 2525 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Serine/threonine-protein kinase Aurora-C 1780 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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MOLM-13 2241 Activities
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ALK tyrosine kinase receptor 7132 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 570.70 | Molecular Weight (Monoisotopic): 570.3067 | AlogP: 5.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 131.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.27 | CX Basic pKa: 7.70 | CX LogP: 4.96 | CX LogD: 4.74 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.24 | Np Likeness Score: -1.97 |
References
| 1. Lin WH, Hsu JT, Hsieh SY, Chen CT, Song JS, Yen SC, Hsu T, Lu CT, Chen CH, Chou LH, Yang YN, Chiu CH, Chen CP, Tseng YJ, Yen KJ, Yeh CF, Chao YS, Yeh TK, Jiaang WT.. (2013) Discovery of 3-phenyl-1H-5-pyrazolylamine derivatives containing a urea pharmacophore as potent and efficacious inhibitors of FMS-like tyrosine kinase-3 (FLT3)., 21 (11): [PMID:23618709] [10.1016/j.bmc.2013.03.083] |
| 2. Tu CH, Lin WH, Peng YH, Hsu T, Wu JS, Chang CY, Lu CT, Lyu PC, Shih C, Jiaang WT, Wu SY.. (2016) Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK)., 59 (8): [PMID:27031565] [10.1021/acs.jmedchem.6b00106] |
Source
Source(1):