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ID: ALA4443828
Max Phase: Preclinical
Molecular Formula: C30H31F3N4O5S
Molecular Weight: 616.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Standard InChI: InChI=1S/C30H31F3N4O5S/c1-36-11-13-37(14-12-36)10-3-15-41-29-19-25-22(18-28(29)40-2)26(8-9-34-25)42-27-7-5-21(17-24(27)33)35-43(38,39)30-16-20(31)4-6-23(30)32/h4-9,16-19,35H,3,10-15H2,1-2H3
Standard InChI Key: SLEWGGZPOQNVSU-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PCTAIRE-2 511 Activities
Dual specificity mitogen-activated protein kinase kinase 2 1262 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase MST2 3069 Activities
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Serine/threonine-protein kinase PCTAIRE-3 328 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP/microtubule affinity-regulating kinase 4 1536 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase Nek1 1886 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase SIK2 1467 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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Focal adhesion kinase 1 4730 Activities
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Mitogen-activated protein kinase kinase kinase 2 593 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Serine/threonine-protein kinase 10 2119 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TRAF family member-associated NF-kappa-B activator 2 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Mitogen-activated protein kinase kinase kinase 3 562 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial 3 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase ULK3 913 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase GAK 1150 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase MST1 2643 Activities
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Mitogen-activated protein kinase kinase kinase kinase 3 674 Activities
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TGF-beta receptor type II 795 Activities
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AMP-activated protein kinase, beta-1 subunit 56 Activities
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Mixed lineage kinase 7 1473 Activities
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AMP-activated protein kinase, gamma-2 subunit 243 Activities
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AMP-activated protein kinase, beta-2 subunit 4 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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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AMP-activated protein kinase, gamma-1 subunit 254 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase/endoribonuclease IRE1 1682 Activities
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Tyrosine-protein kinase FER 2362 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase YES 2781 Activities
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LIM domain kinase 1 2329 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase ABL2 1851 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Serine/threonine-protein kinase PLK4 1882 Activities
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Activin receptor type-1 1516 Activities
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Serine/threonine-protein kinase RIPK2 1546 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Mitogen-activated protein kinase kinase kinase kinase 5 1523 Activities
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Non-receptor tyrosine-protein kinase TNK1 1335 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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MDA-MB-231 73002 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 616.66 | Molecular Weight (Monoisotopic): 616.1967 | AlogP: 5.27 | #Rotatable Bonds: 11 |
| Polar Surface Area: 93.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.56 | CX Basic pKa: 8.04 | CX LogP: 2.91 | CX LogD: 3.01 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.23 | Np Likeness Score: -1.59 |
References
| 1. Szabadkai I, Torka R, Garamvölgyi R, Baska F, Gyulavári P, Boros S, Illyés E, Choidas A, Ullrich A, Őrfi L.. (2018) Discovery of N-[4-(Quinolin-4-yloxy)phenyl]benzenesulfonamides as Novel AXL Kinase Inhibitors., 61 (14): [PMID:29928803] [10.1021/acs.jmedchem.8b00672] |
| 2. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M.. (2021) Recent contributions of quinolines to antimalarial and anticancer drug discovery research., 226 [PMID:34655985] [10.1016/j.ejmech.2021.113865] |
Source
Source(1):