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ID: ALA589245
Max Phase: Preclinical
Molecular Formula: C23H32N2O5
Molecular Weight: 326.48
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): SJ000113107
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1ccc2c(c1)c1c(n2CC(O)CNC2CCCC2)CCCC1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C21H30N2O.C2H2O4/c1-15-10-11-21-19(12-15)18-8-4-5-9-20(18)23(21)14-17(24)13-22-16-6-2-3-7-16;3-1(4)2(5)6/h10-12,16-17,22,24H,2-9,13-14H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: STHKERSTWXSVOX-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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microRNA 21 64692 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 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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Insulin-degrading enzyme 806 Activities
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Chromobox protein homolog 1 92434 Activities
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HEK293 82097 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 326.48 | Molecular Weight (Monoisotopic): 326.2358 | AlogP: 3.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.19 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.13 | CX LogP: 4.39 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -0.73 |
References
| 1. Guiguemde WA, Shelat AA, Bouck D, Duffy S, Crowther GJ, Davis PH, Smithson DC, Connelly M, Clark J, Zhu F, Jiménez-Díaz MB, Martinez MS, Wilson EB, Tripathi AK, Gut J, Sharlow ER, Bathurst I, El Mazouni F, Fowble JW, Forquer I, McGinley PL, Castro S, Angulo-Barturen I, Ferrer S, Rosenthal PJ, Derisi JL, Sullivan DJ, Lazo JS, Roos DS, Riscoe MK, Phillips MA, Rathod PK, Van Voorhis WC, Avery VM, Guy RK.. (2010) Chemical genetics of Plasmodium falciparum., 465 (7296): [PMID:20485428] [10.1038/nature09099] |
| 2. PubChem BioAssay data set, |
Source
Source(2):