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ID: ALA1572233
Max Phase: Preclinical
Molecular Formula: C15H17ClN2O2
Molecular Weight: 292.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC(c1cc(Cl)c2cccnc2c1O)C(C)C
Standard InChI: InChI=1S/C15H17ClN2O2/c1-8(2)13(18-9(3)19)11-7-12(16)10-5-4-6-17-14(10)15(11)20/h4-8,13,20H,1-3H3,(H,18,19)
Standard InChI Key: UPWFKLQAXNTZLR-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Niemann-Pick C1 protein 18985 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 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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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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A549 127892 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Alpha trans-inducing protein (VP16) 945 Activities
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BHK-21 725 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: 292.77 | Molecular Weight (Monoisotopic): 292.0979 | AlogP: 3.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.07 | CX Basic pKa: 3.65 | CX LogP: 2.68 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -0.82 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Kenyon V, Rai G, Jadhav A, Schultz L, Armstrong M, Jameson JB, Perry S, Joshi N, Bougie JM, Leister W, Taylor-Fishwick DA, Nadler JL, Holinstat M, Simeonov A, Maloney DJ, Holman TR.. (2011) Discovery of potent and selective inhibitors of human platelet-type 12- lipoxygenase., 54 (15): [PMID:21739938] [10.1021/jm2005089] |
Source
Source(2):