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ID: ALA5189396
Max Phase: Preclinical
Molecular Formula: C31H30ClF3N4O5
Molecular Weight: 631.05
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCOCC1
Standard InChI: InChI=1S/C31H30ClF3N4O5/c1-19-27(15-20-16-28(41-2)29(18-26(20)36-19)43-14-11-39-9-12-42-13-10-39)44-23-6-3-21(4-7-23)37-30(40)38-22-5-8-25(32)24(17-22)31(33,34)35/h3-8,15-18H,9-14H2,1-2H3,(H2,37,38,40)
Standard InChI Key: JLWMWXPAIGNKLB-UHFFFAOYSA-N
Associated Targets(Human)
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
CCRF-CEM (65223 Activities)
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HL-60 (67320 Activities)
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K562 (73714 Activities)
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MOLT-4 (49676 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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LOX IMVI (44321 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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RPMI-8226 (44974 Activities)
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WI-38 (2654 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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ARAF Tchem Serine/threonine-protein kinase A-Raf (405 Activities)
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BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 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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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 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: 631.05 | Molecular Weight (Monoisotopic): 630.1857 | AlogP: 7.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 6.24 | CX LogP: 5.87 | CX LogD: 5.84 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.20 | Np Likeness Score: -1.46 |
References
| 1. Zaraei SO, Al-Ach NN, Anbar HS, El-Gamal R, Tarazi H, Tokatly RT, Kalla RR, Munther MA, Wahba MM, Alshihabi AM, Shehata MK, Sbenati RM, Shahin AI, El-Awady R, Al-Tel TH, El-Gamal MI.. (2022) Design and synthesis of new quinoline derivatives as selective C-RAF kinase inhibitors with potent anticancer activity., 238 [PMID:35551038] [10.1016/j.ejmech.2022.114434] |
Source
Source(1):