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ID: ALA153629
Max Phase: Preclinical
Molecular Formula: C20H20O4S
Molecular Weight: 356.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1Cc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
Standard InChI: InChI=1S/C20H20O4S/c1-11-8-12-9-16(22-2)19(23-3)20(24-4)18(12)13-6-7-17(25-5)15(21)10-14(11)13/h6-7,9-10H,1,8H2,2-5H3
Standard InChI Key: FUYPJTCITNJHCZ-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
A549 127892 Activities
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HCT-8 3484 Activities
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RPMI-7951 420 Activities
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TE-671 161 Activities
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SN12C 47755 Activities
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ACHN 49357 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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HL-60 67320 Activities
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SF-539 44845 Activities
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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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DMS-273 14108 Activities
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SNB-19 46794 Activities
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TK-10 45540 Activities
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SR 39847 Activities
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SW-620 52400 Activities
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M19-MEL 15326 Activities
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KM12 47707 Activities
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NCI-H522 44358 Activities
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XF498 12972 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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LOX IMVI 44321 Activities
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OVCAR-4 44535 Activities
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KM-20L2 14967 Activities
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SK-MEL-2 46422 Activities
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HCC 2998 41480 Activities
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SNB-75 44215 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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EKVX 44102 Activities
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LXFL 529 14112 Activities
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DMS-114 15429 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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CAKI-1 44928 Activities
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UACC-62 47335 Activities
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SF-295 48000 Activities
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IGROV-1 47897 Activities
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RXF 631 11415 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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SNB-78 14240 Activities
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CCRF-CEM 65223 Activities
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DLD-1 17511 Activities
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NCI-H226 44470 Activities
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HT-29 80576 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 Activities
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HOP-18 11577 Activities
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Associated Targets(non-human)
P388 20296 Activities
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Tubulin 2175 Activities
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Tubulin beta chain 424 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: 356.44 | Molecular Weight (Monoisotopic): 356.1082 | AlogP: 4.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.84 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: 0.84 |
References
| 1. Sun L, McPhail AT, Hamel E, Lin CM, Hastie SB, Chang JJ, Lee KH.. (1993) Antitumor agents. 139. Synthesis and biological evaluation of thiocolchicine analogs 5,6-dihydro-6(S)-(acyloxy)- and 5,6-dihydro-6(S)-[(aroyloxy)methyl]-1,2,3-trimethoxy-9-(methylthio)-8H- cyclohepta[a]naphthalen-8-ones as novel cytotoxic and antimitotic agents., 36 (5): [PMID:8496935] [10.1021/jm00057a004] |
| 2. PubChem BioAssay data set, |
| 3. Gracheva IA,Shchegravina ES,Schmalz HG,Beletskaya IP,Fedorov AY. (2020) Colchicine Alkaloids and Synthetic Analogues: Current Progress and Perspectives., 63 (19.0): [PMID:32432867] [10.1021/acs.jmedchem.0c00222] |
Source
Source(2):