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ID: ALA33846
Max Phase: Preclinical
Molecular Formula: C13H8Cl4O2
Molecular Weight: 338.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O
Standard InChI: InChI=1S/C13H8Cl4O2/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(17)13(7)19/h2-5,18-19H,1H2
Standard InChI Key: PKKDWPSOOQBWFB-UHFFFAOYSA-N
Associated Targets(Human)
KCNMA1 Tclin Calcium-activated potassium channel subunit alpha-1 (435 Activities)
HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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Associated Targets(non-human)
Aspergillus fumigatus (16427 Activities)
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Trichophyton rubrum (3646 Activities)
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Trichophyton mentagrophytes (4846 Activities)
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Staphylococcus aureus (210822 Activities)
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Bacillus subtilis (32866 Activities)
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Micrococcus luteus (7463 Activities)
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Proteus vulgaris (5823 Activities)
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Salmonella typhimurium (15756 Activities)
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Escherichia coli (133304 Activities)
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Candida albicans (78123 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: 338.02 | Molecular Weight (Monoisotopic): 335.9278 | AlogP: 5.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.46 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.71 | CX Basic pKa: | CX LogP: 5.87 | CX LogD: 4.08 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -0.11 |
References
| 1. Li Y, Johnson G, Romine JL, Meanwell NA, Martin SW, Dworetzky SI, Boissard CG, Gribkoff VK, Starrett JE.. (2003) Novel openers of Ca2+-dependent large-conductance potassium channels: symmetrical pharmacophore and electrophysiological evaluation of bisphenols., 13 (8): [PMID:12668007] [10.1016/s0960-894x(03)00156-2] |
| 2. Oh KB, Lee JH, Lee JW, Yoon KM, Chung SC, Jeon HB, Shin J, Lee HS.. (2009) Synthesis and antimicrobial activities of halogenated bis(hydroxyphenyl)methanes., 19 (3): [PMID:19097894] [10.1016/j.bmcl.2008.11.089] |
| 3. Woeste M, Steller J, Hofmann E, Kidd T, Patel R, Connolly K, Jayasinghe M, Paula S.. (2013) Structural requirements for inhibitory effects of bisphenols on the activity of the sarco/endoplasmic reticulum calcium ATPase., 21 (13): [PMID:23643898] [10.1016/j.bmc.2013.04.012] |
| 4. Ambrose AJ, Zerio CJ, Sivinski J, Schmidlin CJ, Shi T, Ross AB, Widrick KJ, Johnson SM, Zhang DD, Chapman E.. (2019) A high throughput substrate binding assay reveals hexachlorophene as an inhibitor of the ER-resident HSP70 chaperone GRP78., 29 (14): [PMID:31129054] [10.1016/j.bmcl.2019.05.041] |
Source
Source(1):