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ID: ALA4797203
Max Phase: Preclinical
Molecular Formula: C24H26ClF3N4O
Molecular Weight: 478.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCOc2cccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)ccc23)CC1
Standard InChI: InChI=1S/C24H26ClF3N4O/c1-31-11-13-32(14-12-31)10-3-15-33-22-5-2-4-21-18(22)7-9-23(30-21)29-17-6-8-20(25)19(16-17)24(26,27)28/h2,4-9,16H,3,10-15H2,1H3,(H,29,30)
Standard InChI Key: KWEHZNNQKZTKJN-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
K562 73714 Activities
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SR 39847 Activities
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A549 127892 Activities
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HOP-62 47048 Activities
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HOP-92 41141 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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NCI-H322M 45589 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SF-295 48000 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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LOX IMVI 44321 Activities
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SK-MEL-28 48833 Activities
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|---|
UACC-257 46019 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
UACC-62 47335 Activities
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|---|
IGROV-1 47897 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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OVCAR-8 47708 Activities
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A498 42825 Activities
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RXF 393 41971 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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|---|
PC-3 62116 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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MDA-MB-468 9477 Activities
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HFF-1 186 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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ALK tyrosine kinase receptor 7132 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase Aurora-A 10240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase BMX 1995 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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CaM kinase II beta 1626 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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CDK3/Cyclin E 905 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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|---|
Ephrin type-B receptor 2 1899 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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Fibroblast growth factor receptor 2 3405 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase JAK2 12915 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Rho-associated protein kinase 1 4723 Activities
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Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase Sgk1 2343 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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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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PI3-kinase p110-alpha/p85-alpha 2589 Activities
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Panel leukemia (Carcinoma cell lines) 209 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Panel colon (Carcinoma cell lines) 149 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Panel CNS (Carcinoma cell lines) 148 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Panel melanoma (Carcinoma cell lines) 142 Activities
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Panel ovarian (Carcinoma cell lines) 142 Activities
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Panel renal (Carcinoma cell lines) 134 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Panel prostate (Carcinoma cell lines) 116 Activities
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Panel breast (Carcinoma cell lines) 123 Activities
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Panel NCI-60 (60 carcinoma cell lines) 1088 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 478.95 | Molecular Weight (Monoisotopic): 478.1747 | AlogP: 5.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 40.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.18 | CX LogP: 5.42 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.64 |
References
| 1. El-Damasy AK,Cho NC,Pae AN,Kim EE,Keum G. (2016) Novel 5-substituted-2-anilinoquinolines with 3-(morpholino or 4-methylpiperazin-1-yl)propoxy moiety as broad spectrum antiproliferative agents: Synthesis, cell based assays and kinase screening., 26 (14.0): [PMID:27241691] [10.1016/j.bmcl.2016.05.047] |
Source
Source(1):