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ID: ALA4556293
Max Phase: Preclinical
Molecular Formula: C25H30N8O2
Molecular Weight: 474.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
Standard InChI: InChI=1S/C25H30N8O2/c1-34-13-11-32-12-14-35-23-21(32)16-28-33-24(30-31-25(23)33)20-6-5-18-3-2-4-19(22(18)29-20)27-15-17-7-9-26-10-8-17/h2-6,16-17,26-27H,7-15H2,1H3
Standard InChI Key: BKDLGAKRAHVMNP-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM1 9629 Activities
Serine/threonine-protein kinase PIM2 5873 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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HERG 29587 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Casein kinase I alpha 2581 Activities
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Casein kinase II alpha 3512 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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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Focal adhesion kinase 1 4730 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Insulin-like growth factor I receptor 8605 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Insulin receptor 5558 Activities
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Interleukin-1 receptor-associated kinase 1 1749 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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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c-Jun N-terminal kinase 1 5038 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Stem cell growth factor receptor 10667 Activities
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|---|
Tyrosine-protein kinase LCK 9212 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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Serine/threonine-protein kinase PAK 1 2601 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase WNK3 529 Activities
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HL-60 67320 Activities
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K562 73714 Activities
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MV4-11 7307 Activities
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MCF7 126967 Activities
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SK-BR-3 5175 Activities
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T47D 39041 Activities
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BT-549 31254 Activities
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MDA-MB-231 73002 Activities
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NAMALVA 207 Activities
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COLO 205 50209 Activities
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HCT-116 91556 Activities
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SW480 6023 Activities
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SW-620 52400 Activities
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T84 240 Activities
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A673 619 Activities
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SK-ES1 32 Activities
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U-251 51189 Activities
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U-87 MG 3946 Activities
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A549 127892 Activities
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NCI-H522 44358 Activities
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NCI-H1650 1118 Activities
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JeKo-1 376 Activities
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SK-MEL19 54 Activities
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A-375 9258 Activities
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SK-OV-3 52876 Activities
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ASPC1 1310 Activities
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BXPC-3 2997 Activities
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MIA PaCa-2 5949 Activities
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PANC-1 6144 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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LNCaP 8286 Activities
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A498 42825 Activities
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CAKI-1 44928 Activities
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Raji 5516 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 |
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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: 474.57 | Molecular Weight (Monoisotopic): 474.2492 | AlogP: 2.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.73 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.35 | CX LogP: 1.57 | CX LogD: -1.20 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -1.47 |
References
| 1. Martínez-González S, Rodríguez-Arístegui S, Gómez de la Oliva CA, Hernández AI, González Cantalapiedra E, Varela C, García AB, Rabal O, Oyarzabal J, Bischoff JR, Klett J, Albarrán MI, Cebriá A, Ajenjo N, García-Serelde B, Gómez-Casero E, Cuadrado-Urbano M, Cebrián D, Blanco-Aparicio C, Pastor J.. (2019) Discovery of novel triazolo[4,3-b]pyridazin-3-yl-quinoline derivatives as PIM inhibitors., 168 [PMID:30802730] [10.1016/j.ejmech.2019.02.022] |
Source
Source(1):