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ID: ALA345083
Max Phase: Preclinical
Molecular Formula: C15H22O5
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): GNF-Pf-5671
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4
Standard InChI: InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3
Standard InChI Key: BLUAFEHZUWYNDE-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 12904 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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MDA-N 28205 Activities
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SN12C 47755 Activities
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NCI-H23 49055 Activities
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ACHN 49357 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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SNB-19 46794 Activities
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DMS-273 14108 Activities
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MDA-MB-231 73002 Activities
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SR 39847 Activities
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M19-MEL 15326 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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KM12 47707 Activities
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XF498 12972 Activities
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M14 47487 Activities
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RPMI-8226 44974 Activities
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NCI-H322M 45589 Activities
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LOX IMVI 44321 Activities
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OVCAR-4 44535 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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KM-20L2 14967 Activities
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A549 127892 Activities
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SNB-75 44215 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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SF-268 49410 Activities
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EKVX 44102 Activities
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MCF7 126967 Activities
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PC-3 62116 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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UACC-62 47335 Activities
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NCI-H460 60772 Activities
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CAKI-1 44928 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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RXF 631 11415 Activities
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Hs-578T 29457 Activities
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786-0 47912 Activities
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SNB-78 14240 Activities
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UACC-257 46019 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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COLO 205 50209 Activities
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RXF 393 41971 Activities
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HOP-18 11577 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium yoelii 6656 Activities
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Escherichia coli 133304 Activities
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|---|
Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Cryptococcus neoformans 21258 Activities
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|---|
Acinetobacter baumannii 41033 Activities
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|---|
Candida albicans 78123 Activities
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|---|
Staphylococcus aureus 210822 Activities
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|---|
General stress protein 25 Activities
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|---|
Acetyl esterase (Acetylxylosidase) 29 Activities
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|---|
Nitroreductase-like protein 28 Activities
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Endoglucanase E (EGE) 23 Activities
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|---|
Acylhydrolase 43 Activities
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|---|
Nitroreductase 20 Activities
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NADH dehydrogenase/NAD(P)H nitroreductase 28 Activities
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|---|
Xylanase 26 Activities
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3-oxo-5-alpha-steroid 4-dehydrogenase 21 Activities
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Regulatory protein 20 Activities
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Acyltransferase 21 Activities
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Lipase 27 Activities
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Lipoprotein 21 Activities
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Sialic acid-specific acetylesterase 26 Activities
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Lipolytic enzyme, G-D-S-L family 21 Activities
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Sialic acid-specific 9-O-acetylesterase 25 Activities
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Lipolytic enzyme, G-D-S-L family 38 Activities
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GDSL-like protein 26 Activities
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GDSL-like protein 33 Activities
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Diguanylate cyclase 30 Activities
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|---|
Pyridine nucleotide-disulfide oxidoreductase 20 Activities
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|---|
Flavodoxin 22 Activities
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|---|
Nitroreductase domain-containing protein 30 Activities
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SGNH hydrolase-type esterase domain-containing protein 31 Activities
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Steroid 5-alpha reductase C-terminal domain-containing protein 27 Activities
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SGNH hydrolase-type esterase domain-containing protein 33 Activities
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SGNH hydrolase-type esterase domain-containing protein 33 Activities
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Acyltransferase 3 domain-containing protein 20 Activities
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Esterase 27 Activities
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Nitroreductase domain-containing protein 33 Activities
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Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 282.34 | Molecular Weight (Monoisotopic): 282.1467 | AlogP: 2.39 | #Rotatable Bonds: 0 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 3.84 |
References
| 1. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA.. (2008) In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen., 105 (26): [PMID:18579783] [10.1073/pnas.0802982105] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Meister S, Plouffe DM, Kuhen KL, Bonamy GM, Wu T, Barnes SW, Bopp SE, Borboa R, Bright AT, Che J, Cohen S, Dharia NV, Gagaring K, Gettayacamin M, Gordon P, Groessl T, Kato N, Lee MC, McNamara CW, Fidock DA, Nagle A, Nam TG, Richmond W, Roland J, Rottmann M, Zhou B, Froissard P, Glynne RJ, Mazier D, Sattabongkot J, Schultz PG, Tuntland T, Walker JR, Zhou Y, Chatterjee A, Diagana TT, Winzeler EA.. (2011) Imaging of Plasmodium liver stages to drive next-generation antimalarial drug discovery., 334 (6061): [PMID:22096101] [10.1126/science.1211936] |
| 5. PubChem BioAssay data set, |
| 6. PubChem BioAssay data set, |
| 7. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 8. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Natural Product Set III, [10.6019/CHEMBL4296183] |
| 9. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(5):