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ID: ALA4075561
Max Phase: Preclinical
Molecular Formula: C33H30F3N5O5
Molecular Weight: 633.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c4ccccc34)c2cc1OC
Standard InChI: InChI=1S/C33H30F3N5O5/c1-43-29-16-24-27(17-30(29)44-2)37-19-38-31(24)46-28-10-9-26(22-5-3-4-6-23(22)28)40-32(42)39-21-8-7-20(25(15-21)33(34,35)36)18-41-11-13-45-14-12-41/h3-10,15-17,19H,11-14,18H2,1-2H3,(H2,39,40,42)
Standard InChI Key: VUIQMETZHJGDMY-UHFFFAOYSA-N
Associated Targets(Human)
HUVEC 11049 Activities
A549 127892 Activities
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EKVX 44102 Activities
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HOP-92 41141 Activities
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MDA-MB-435 38290 Activities
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NCI-H226 44470 Activities
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NCI-H322M 45589 Activities
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CCRF-CEM 65223 Activities
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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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NCI-H23 49055 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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A-431 6446 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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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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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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Leukemia cell 223 Activities
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Melanoma cell 242 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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Fibroblast growth factor receptor 4 3668 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Ephrin type-A receptor 2 3499 Activities
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Ephrin type-A receptor 3 1582 Activities
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Ephrin type-A receptor 4 2022 Activities
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Ephrin type-A receptor 5 1056 Activities
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Ephrin type-A receptor 7 1002 Activities
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Ephrin type-A receptor 8 790 Activities
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Vascular endothelial growth factor receptor 1 6262 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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Mitogen-activated protein kinase kinase kinase kinase 5 1523 Activities
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TRAF2- and NCK-interacting kinase 1174 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Nuclear receptor subfamily 2 group C member 2 42 Activities
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Serine/threonine-protein kinase 2 1640 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 633.63 | Molecular Weight (Monoisotopic): 633.2199 | AlogP: 7.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 107.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.32 | CX Basic pKa: 5.54 | CX LogP: 5.94 | CX LogD: 5.93 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.19 | Np Likeness Score: -1.46 |
References
| 1. Zhang Y, Chen Y, Zhang D, Wang L, Lu T, Jiao Y.. (2018) Discovery of Novel Potent VEGFR-2 Inhibitors Exerting Significant Antiproliferative Activity against Cancer Cell Lines., 61 (1): [PMID:29189002] [10.1021/acs.jmedchem.7b01091] |
Source
Source(1):