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ID: ALA1949789
Max Phase: Preclinical
Molecular Formula: C19H20ClNO4
Molecular Weight: 361.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
Standard InChI: InChI=1S/C19H20ClNO4/c1-25-18-9-6-15(19(24)21-11-17(23)12-22)10-14(18)5-2-13-3-7-16(20)8-4-13/h2-10,17,22-23H,11-12H2,1H3,(H,21,24)/b5-2+/t17-/m0/s1
Standard InChI Key: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Associated Targets(Human)
HUVEC 11049 Activities
HCT-116 91556 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Calu-6 398 Activities
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WiDr 1835 Activities
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COLO 205 50209 Activities
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DLD-1 17511 Activities
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HT-29 80576 Activities
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HCT-15 51914 Activities
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QG-56 221 Activities
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NCI-H441 233 Activities
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MCF7 126967 Activities
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IGROV-1 47897 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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CWR22R 2180 Activities
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ASPC1 1310 Activities
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CAPAN-1 772 Activities
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BXPC-3 2997 Activities
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PANC-1 6144 Activities
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MKN-45 2102 Activities
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MKN-28 466 Activities
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NCI-N87 850 Activities
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Huh-7 12904 Activities
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C32 251 Activities
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CCRF-CEM 65223 Activities
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CEM/C2 38 Activities
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K562 73714 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Macrophage-stimulating protein receptor 2327 Activities
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Leukocyte tyrosine kinase receptor 1542 Activities
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Ephrin type-A receptor 2 3499 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Insulin receptor 5558 Activities
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Epithelial discoidin domain-containing receptor 1 1050 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Focal adhesion kinase 1 4730 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Cyclin-dependent kinase 1 3927 Activities
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Cyclin-dependent kinase 2 9050 Activities
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NCI-H460 60772 Activities
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A549 127892 Activities
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MDA-MB-231 73002 Activities
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T47D 39041 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
Liver 8163 Activities
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Mus musculus 284745 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: 361.83 | Molecular Weight (Monoisotopic): 361.1081 | AlogP: 2.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.95 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.38 |
References
| 1. Hada K, Suda A, Asoh K, Tsukuda T, Hasegawa M, Sato Y, Ogawa K, Kuramoto S, Aoki Y, Shimma N, Ishikawa T, Koyano H.. (2012) Angiogenesis inhibitors identified by cell-based high-throughput screening: synthesis, structure-activity relationships and biological evaluation of 3-[(E)-styryl]benzamides that specifically inhibit endothelial cell proliferation., 20 (4): [PMID:22269278] [10.1016/j.bmc.2011.12.058] |
Source
Source(1):