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ROEMERINE
ID: ALA36654
Max Phase: Preclinical
Molecular Formula: C18H17NO2
Molecular Weight: 279.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): GNF-Pf-4466
Synonyms from Alternative Forms(1):
Canonical SMILES: CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3
Standard InChI: InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
Standard InChI Key: JCTYWRARKVGOBK-UHFFFAOYSA-N
Associated Targets(Human)
Protein tyrosine phosphatase receptor type C-associated protein 32 Activities
Huh-7 12904 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Ras-related protein Rab-9A 22488 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Niemann-Pick C1 protein 18985 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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Apoptotic protease-activating factor 1 1188 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 Activities
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Caspase-7 3146 Activities
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Muscleblind-like protein 1 34431 Activities
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Caspase-6 1213 Activities
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Caspase-9 154 Activities
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E3 ubiquitin-protein ligase UHRF1 160 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Zinc finger protein mex-5 1676 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Protein RecA 2211 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities
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Replicative DNA helicase 4206 Activities
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Dopamine D2 receptor 7893 Activities
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Dopamine D1 receptor 1900 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 |
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Properties
| Molecular Weight: 279.34 | Molecular Weight (Monoisotopic): 279.1259 | AlogP: 3.17 | #Rotatable Bonds: 0 |
| Polar Surface Area: 21.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.43 | CX LogP: 3.32 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: 1.46 |
References
| 1. Miski M, Xing Shen, Cooper R, Gillum AM, Fisher DK, Miller RW, Higgins TJ. (1995) Aporphine alkaloids, CD45 protein tyrosine phosphatase inhibitors, from Rollinia ulei, 5 (14): [10.1016/0960-894X(95)00250-W] |
| 2. 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] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. Moreno L, Cabedo N, Ivorra MD, Sanz MJ, Castel AL, Carmen Álvarez M, Cortes D.. (2013) 3,4-Dihydroxy- and 3,4-methylenedioxy- phenanthrene-type alkaloids with high selectivity for D2 dopamine receptor., 23 (17): [PMID:23886690] [10.1016/j.bmcl.2013.06.078] |
| 6. Pathak A, Rohilla A, Gupta T, Akhtar MJ, Haider MR, Sharma K, Haider K, Yar MS.. (2018) DYRK1A kinase inhibition with emphasis on neurodegeneration: A comprehensive evolution story-cum-perspective., 158 [PMID:30243157] [10.1016/j.ejmech.2018.08.093] |
Source
Source(3):