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ID: ALA5182819
Max Phase: Preclinical
Molecular Formula: C31H29FN6O2
Molecular Weight: 536.61
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)Nc3ccc(F)cc3)c2)c1
Standard InChI: InChI=1S/C31H29FN6O2/c1-40-27-10-5-7-23(19-27)30-28(21-38(37-30)26-8-3-2-4-9-26)22-15-18-34-29(20-22)33-16-6-17-35-31(39)36-25-13-11-24(32)12-14-25/h2-5,7-15,18-21H,6,16-17H2,1H3,(H,33,34)(H2,35,36,39)
Standard InChI Key: BBDDFAGBJKUSTL-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
HL-60(TB) (4309 Activities)
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K562 (73714 Activities)
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MOLT-4 (49676 Activities)
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RPMI-8226 (44974 Activities)
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SR (39847 Activities)
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A549 (127892 Activities)
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EKVX (44102 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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COLO 205 (50209 Activities)
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HCC 2998 (41480 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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SW-620 (52400 Activities)
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SF-268 (49410 Activities)
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SF-295 (48000 Activities)
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SF-539 (44845 Activities)
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SNB-19 (46794 Activities)
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SNB-75 (44215 Activities)
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U-251 (51189 Activities)
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Malme-3M (44254 Activities)
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M14 (47487 Activities)
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|---|
MDA-MB-435 (38290 Activities)
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SK-MEL-2 (46422 Activities)
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SK-MEL-28 (48833 Activities)
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SK-MEL-5 (47095 Activities)
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UACC-257 (46019 Activities)
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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-5 (45555 Activities)
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OVCAR-8 (47708 Activities)
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NCI/ADR-RES (33767 Activities)
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SK-OV-3 (52876 Activities)
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786-0 (47912 Activities)
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A498 (42825 Activities)
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ACHN (49357 Activities)
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|---|
CAKI-1 (44928 Activities)
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|---|
RXF 393 (41971 Activities)
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SN12C (47755 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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DU-145 (51482 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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BT-549 (31254 Activities)
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T47D (39041 Activities)
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MDA-MB-468 (9477 Activities)
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WI-38 (2654 Activities)
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MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
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FLT4 Tclin Vascular endothelial growth factor receptor 3 (3216 Activities)
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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
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MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
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BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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ARAF Tchem Serine/threonine-protein kinase A-Raf (405 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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AURKC Tchem Serine/threonine-protein kinase Aurora-C (1780 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
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GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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MAP2K2 Tclin Dual specificity mitogen-activated protein kinase kinase 2 (1262 Activities)
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MAP3K2 Tchem Mitogen-activated protein kinase kinase kinase 2 (593 Activities)
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MAP3K3 Tchem Mitogen-activated protein kinase kinase kinase 3 (562 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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ROS1 Tclin Proto-oncogene tyrosine-protein kinase ROS (2436 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 536.61 | Molecular Weight (Monoisotopic): 536.2336 | AlogP: 6.37 | #Rotatable Bonds: 10 |
| Polar Surface Area: 93.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 5.76 | CX LogP: 5.56 | CX LogD: 5.55 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: -1.65 |
References
| 1. Abu Rabah RR, Sebastian A, Vunnam S, Sultan S, Tarazi H, Anbar HS, Shehata MK, Zaraei SO, Elgendy SM, Al Shamma SA, Omar HA, Al-Tel TH, El-Gamal MI.. (2022) Design, synthesis, and biological evaluation of a new series of pyrazole derivatives: Discovery of potent and selective JNK3 kinase inhibitors., 69 [PMID:35764033] [10.1016/j.bmc.2022.116894] |
Source
Source(1):