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ID: ALA1481956
Max Phase: Preclinical
Molecular Formula: C13H12ClNO2
Molecular Weight: 249.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)Oc1ccc2ccccc2c1Cl
Standard InChI: InChI=1S/C13H12ClNO2/c1-15(2)13(16)17-11-8-7-9-5-3-4-6-10(9)12(11)14/h3-8H,1-2H3
Standard InChI Key: IDYSNGDPYWXNRL-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Nuclear factor erythroid 2-related factor 2 95332 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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Neutral cholesterol ester hydrolase 1 158 Activities
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Ataxin-2 54410 Activities
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Breast cancer type 1 susceptibility protein 15908 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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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 249.70 | Molecular Weight (Monoisotopic): 249.0557 | AlogP: 3.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.54 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: -0.78 |
References
| 1. PubChem BioAssay data set, |
| 2. Shreder KR, Lin EC, Wu J, Cajica J, Amantea CM, Hu Y, Okerberg E, Brown HE, Pham LM, Chung de M, Fraser AS, McGee E, Rosenblum JS, Kozarich JW.. (2012) Synthesis and structure-activity relationship of (1-halo-2-naphthyl) carbamate-based inhibitors of KIAA1363 (NCEH1/AADACL1)., 22 (17): [PMID:22877630] [10.1016/j.bmcl.2012.05.102] |
Source
Source(2):