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ID: ALA557686
Max Phase: Preclinical
Molecular Formula: C13H15Cl2NO
Molecular Weight: 272.18
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): N-(3,4-Dichlorophenyl)Cyclohexanecarboxamide
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)C1CCCCC1
Standard InChI: InChI=1S/C13H15Cl2NO/c14-11-7-6-10(8-12(11)15)16-13(17)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17)
Standard InChI Key: QNLPPYRKEBGGHV-UHFFFAOYSA-N
Associated Targets(Human)
GRM4 Tchem Metabotropic glutamate receptor 4 (2320 Activities)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
Trichomonas vaginalis (2376 Activities)
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Saccharomyces cerevisiae (19171 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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SKN7 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 |
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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: 272.18 | Molecular Weight (Monoisotopic): 271.0531 | AlogP: 4.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -1.90 |
References
| 1. Engers DW, Niswender CM, Weaver CD, Jadhav S, Menon UN, Zamorano R, Conn PJ, Lindsley CW, Hopkins CR.. (2009) Synthesis and evaluation of a series of heterobiarylamides that are centrally penetrant metabotropic glutamate receptor 4 (mGluR4) positive allosteric modulators (PAMs)., 52 (14): [PMID:19469556] [10.1021/jm9005065] |
| 2. Dornbush PJ, Cho C, Chang ES, Xu L, Russu WA, Wrischnik LA, Land KM.. (2010) Preliminary studies of 3,4-dichloroaniline amides as antiparasitic agents: structure-activity analysis of a compound library in vitro against Trichomonas vaginalis., 20 (17): [PMID:20667728] [10.1016/j.bmcl.2010.06.133] |
| 3. PubChem BioAssay data set, |
Source
Source(2):