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BATILOL
ID: ALA1482516
Max Phase: Phase
Molecular Formula: C21H44O3
Molecular Weight: 344.58
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (3): Batyl alcohol | Batylol | NSC-284200
Synonyms from Alternative Forms(3):
Canonical SMILES: CCCCCCCCCCCCCCCCCCOCC(O)CO
Standard InChI: InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3
Standard InChI Key: OGBUMNBNEWYMNJ-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
NCI-H23 49055 Activities
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SN12C 47755 Activities
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UO-31 46270 Activities
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HL-60 67320 Activities
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HOP-92 41141 Activities
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SF-539 44845 Activities
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Malme-3M 44254 Activities
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SK-MEL-5 47095 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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A498 42825 Activities
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HOP-62 47048 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 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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M19-MEL 15326 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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XF498 12972 Activities
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KM12 47707 Activities
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NCI-H322M 45589 Activities
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OVCAR-4 44535 Activities
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RPMI-8226 44974 Activities
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LOX IMVI 44321 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-15 51914 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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MCF7 126967 Activities
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EKVX 44102 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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SF-295 48000 Activities
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IGROV-1 47897 Activities
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SNB-78 14240 Activities
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DLD-1 17511 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 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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SN12K1 1050 Activities
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HOP-18 11577 Activities
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Glucose-6-phosphatase 134 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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Solute carrier organic anion transporter family member 1B1 2672 Activities
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Solute carrier organic anion transporter family member 1B3 2517 Activities
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Peptide-N(4)-(N-acetyl-beta-glucosaminyl)asparagine amidase 35 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 Activities
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Peripheral myelin protein 22 1279 Activities
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P388 20296 Activities
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P388/ADR 1216 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Candida albicans 78123 Activities
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Escherichia coli 133304 Activities
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Cryptococcus neoformans 21258 Activities
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Staphylococcus aureus 210822 Activities
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Acinetobacter baumannii 41033 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: 344.58 | Molecular Weight (Monoisotopic): 344.3290 | AlogP: 5.62 | #Rotatable Bonds: 20 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.64 | CX Basic pKa: | CX LogP: 6.35 | CX LogD: 6.35 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.28 | Np Likeness Score: 0.37 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 4. Tamrakar AK, Tiwari P, Ahmad R, Kumar R, Lakshmi V, Srivastava MN, Srivastava AK. (2008) Antihyperglycaemic activity of Sinularia firma and Sinularia erecta in streptozotocin-induced diabetic rats, 17 (2): [10.1007/s00044-007-9037-4] |
| 5. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152] |
| 6. PubChem BioAssay data set, |
| 7. PubChem BioAssay data set, |
| 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. Srinivasan B, Zhou H, Mitra S, Skolnick J.. (2016) Novel small molecule binders of human N-glycanase 1, a key player in the endoplasmic reticulum associated degradation pathway., 24 (19): [PMID:27567076] [10.1016/j.bmc.2016.08.019] |
Source
Source(4):