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ID: ALA485636
Max Phase: Preclinical
Molecular Formula: C23H24O5
Molecular Weight: 380.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
Standard InChI: InChI=1S/C23H24O5/c1-25-19-9-5-15(13-21(19)27-3)11-17-7-8-18(23(17)24)12-16-6-10-20(26-2)22(14-16)28-4/h5-6,9-14H,7-8H2,1-4H3/b17-11+,18-12+
Standard InChI Key: NADUQCROZYTGPH-JYFOCSDGSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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MAP kinase ERK2 25055 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 45 Activities
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Perilipin-1/ABHD5 45 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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|---|
Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Luteinizing hormone/Choriogonadotropin receptor 373 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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PC-3 62116 Activities
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PANC-1 6144 Activities
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HT-29 80576 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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HeLa 62764 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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U2OS 164939 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Candida albicans 78123 Activities
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Cryptococcus neoformans 21258 Activities
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Aspergillus fumigatus 16427 Activities
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Candida parapsilosis 8521 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 Activities
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Klebsiella pneumoniae 43867 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Alpha trans-inducing protein (VP16) 945 Activities
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Mus musculus 284745 Activities
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Candida tropicalis 8381 Activities
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Pichia kudriavzevii 7448 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 |
|---|
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: 380.44 | Molecular Weight (Monoisotopic): 380.1624 | AlogP: 4.55 | #Rotatable Bonds: 6 |
| 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: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.10 |
References
| 1. Singh N, Pandey J, Yadav A, Chaturvedi V, Bhatnagar S, Gaikwad AN, Sinha SK, Kumar A, Shukla PK, Tripathi RP.. (2009) A facile synthesis of alpha,alpha'-(EE)-bis(benzylidene)-cycloalkanones and their antitubercular evaluations., 44 (4): [PMID:18952325] [10.1016/j.ejmech.2008.09.026] |
| 2. PubChem BioAssay data set, |
| 3. Wei X, Du ZY, Zheng X, Cui XX, Conney AH, Zhang K.. (2012) Synthesis and evaluation of curcumin-related compounds for anticancer activity., 53 [PMID:22551677] [10.1016/j.ejmech.2012.04.005] |
| 4. Darshan Raj CG, Sarojini BK, Ramakrishna MK, Ramesh SR, Manjunatha H. (2012) In vivo peritoneal antiangiogenesis and in vitro antiproliferative properties of some bischalcone derivatives, 21 (4): [10.1007/s00044-011-9551-2] |
| 5. Leow PC, Bahety P, Boon CP, Lee CY, Tan KL, Yang T, Ee PL.. (2014) Functionalized curcumin analogs as potent modulators of the Wnt/β-catenin signaling pathway., 71 [PMID:24275249] [10.1016/j.ejmech.2013.10.073] |
| 6. Zhao F, Dong HH, Wang YH, Wang TY, Yan ZH, Yan F, Zhang DZ, Cao YY, Jin YS.. (2017) Synthesis and synergistic antifungal effects of monoketone derivatives of curcumin against fluconazole-resistant Candida spp., 8 (5): [PMID:30108820] [10.1039/C6MD00649C] |
Source
Source(2):