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ID: ALA2281804
Max Phase: Preclinical
Molecular Formula: C25H20F4N2O2S
Molecular Weight: 488.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)NN1C(=O)CSC1c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)c(F)c1
Standard InChI: InChI=1S/C25H20F4N2O2S/c1-15(18-9-12-20(21(26)13-18)16-5-3-2-4-6-16)23(33)30-31-22(32)14-34-24(31)17-7-10-19(11-8-17)25(27,28)29/h2-13,15,24H,14H2,1H3,(H,30,33)
Standard InChI Key: CHZHFHLMIDXVQH-UHFFFAOYSA-N
Associated Targets(Human)
HCC 2998 41480 Activities
MDA-MB-468 9477 Activities
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T47D 39041 Activities
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BT-549 31254 Activities
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Hs-578T 29457 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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UO-31 46270 Activities
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TK-10 45540 Activities
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SN12C 47755 Activities
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RXF 393 41971 Activities
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CAKI-1 44928 Activities
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ACHN 49357 Activities
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A498 42825 Activities
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786-0 47912 Activities
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SK-OV-3 52876 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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OVCAR-4 44535 Activities
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OVCAR-3 48710 Activities
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IGROV-1 47897 Activities
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UACC-62 47335 Activities
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UACC-257 46019 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-2 46422 Activities
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MDA-MB-435 38290 Activities
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M14 47487 Activities
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Malme-3M 44254 Activities
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LOX IMVI 44321 Activities
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U-251 51189 Activities
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SNB-75 44215 Activities
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SNB-19 46794 Activities
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SF-539 44845 Activities
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SF-295 48000 Activities
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SF-268 49410 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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HT-29 80576 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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COLO 205 50209 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 Activities
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NCI-H322M 45589 Activities
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NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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EKVX 44102 Activities
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A549 127892 Activities
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SR 39847 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 Activities
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Associated Targets(non-human)
Photorhabdus luminescens 66 Activities
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Klebsiella aerogenes 4963 Activities
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Acinetobacter radioresistens 97 Activities
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Salmonella paratyphi 588 Activities
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Micrococcus lylae 60 Activities
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Pseudomonas aeruginosa 123386 Activities
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Proteus vulgaris 5823 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus cohnii 118 Activities
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Micrococcus luteus 7463 Activities
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Aspergillus 103 Activities
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Pichia membranifaciens 35 Activities
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Kluyveromyces marxianus 909 Activities
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Schwanniomyces occidentalis 30 Activities
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Nakaseomyces glabratus 9108 Activities
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Candida tropicalis 8381 Activities
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Candida parapsilosis 8521 Activities
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Candida albicans 78123 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: 488.51 | Molecular Weight (Monoisotopic): 488.1182 | AlogP: 5.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.76 | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -0.95 |
References
| 1. Ckla P, Tatar E, Kucukguzel I, Sahin F, Yurdakul D, Basu A, Krishnan R, Nichols DB, Kaushik-Basu N, Kucukguzel SG. (2013) Synthesis and characterization of flurbiprofen hydrazide derivatives as potential anti-HCV, anticancer and antimicrobial agents, 22 (12): [10.1007/s00044-013-0550-3] |
Source
Source(1):