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ID: ALA591412
Max Phase: Preclinical
Molecular Formula: C21H22N2O3
Molecular Weight: 350.42
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): SJ000018298
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
Standard InChI: InChI=1S/C21H22N2O3/c1-3-7-18(24)23-20(15-9-4-5-10-17(15)26-2)16-12-11-14-8-6-13-22-19(14)21(16)25/h4-6,8-13,20,25H,3,7H2,1-2H3,(H,23,24)
Standard InChI Key: UQCPLKYCEZJXES-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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MAP kinase ERK2 25055 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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HEK293 82097 Activities
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Jurkat 10389 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Exodeoxyribonuclease V 225 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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HSP40, subfamily A, putative 505 Activities
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INS1 2867 Activities
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Serine/threonine-protein phosphatase 383 Activities
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Transcription factor SKN7 365 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: 350.42 | Molecular Weight (Monoisotopic): 350.1630 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.53 | CX Basic pKa: 4.45 | CX LogP: 3.54 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.85 |
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, |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
Source
Source(2):