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ID: ALA1378659
Max Phase: Preclinical
Molecular Formula: C8H11ClFNO3
Molecular Weight: 187.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCC(O)c1cc(O)c(O)cc1F
Standard InChI: InChI=1S/C8H10FNO3.ClH/c9-5-2-7(12)6(11)1-4(5)8(13)3-10;/h1-2,8,11-13H,3,10H2;1H
Standard InChI Key: QGDCLYPALFHCCD-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Bloom syndrome protein 4248 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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M-phase phosphoprotein 8 656 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Lysine-specific demethylase 4C 1129 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA polymerase kappa 8653 Activities
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Geminin 128009 Activities
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Mu opioid receptor 19785 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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TAR DNA-binding protein 43 40113 Activities
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DNA repair protein RAD52 homolog 856 Activities
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Associated Targets(non-human)
Endonuclease 4 425 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase AmpC 62480 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Serotonin 2a (5-HT2a) receptor 280 Activities
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Adrenergic receptor alpha 950 Activities
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Adrenergic receptor beta 703 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: 187.17 | Molecular Weight (Monoisotopic): 187.0645 | AlogP: 0.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.71 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.31 | CX Basic pKa: 9.17 | CX LogP: -0.78 | CX LogD: -1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.50 | Np Likeness Score: 0.40 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Kirk KL, Cantacuzene D, Nimitkitpaisan Y, McCulloh D, Padgett WL, Daly JW, Creveling CR.. (1979) Synthesis and biological properties of 2-, 5-, and 6-fluoronorepinephrines., 22 (12): [PMID:231654] [10.1021/jm00198a012] |
Source
Source(2):