| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA364705
Max Phase: Preclinical
Molecular Formula: C10H6Cl2
Molecular Weight: 197.06
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): 2,3-Dichloro-Naphthalene | 2,3-Dichloronaphthalene
Synonyms from Alternative Forms(2):
Canonical SMILES: Clc1cc2ccccc2cc1Cl
Standard InChI: InChI=1S/C10H6Cl2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H
Standard InChI Key: SKGXUFZRYNGFJS-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2A6 2861 Activities
Associated Targets(non-human)
Cytochrome P450 2A5 126 Activities
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Uncharacterized protein Rv1284/MT1322 182 Activities
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Carbonic anhydrase 65 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 |
|---|
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: 197.06 | Molecular Weight (Monoisotopic): 195.9847 | AlogP: 4.15 | #Rotatable Bonds: 0 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.59 | Np Likeness Score: -0.64 |
References
| 1. Rahnasto M, Raunio H, Poso A, Wittekindt C, Juvonen RO.. (2005) Quantitative structure-activity relationship analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme., 48 (2): [PMID:15658857] [10.1021/jm049536b] |
| 2. Roy K, Roy PP.. (2009) Exploring QSAR and QAAR for inhibitors of cytochrome P450 2A6 and 2A5 enzymes using GFA and G/PLS techniques., 44 (5): [PMID:19110342] [10.1016/j.ejmech.2008.11.010] |
| 3. Dallaston MA, Rajan S, Chekaiban J, Wibowo M, Cross M, Coster MJ, Davis RA, Hofmann A.. (2017) Dichloro-naphthoquinone as a non-classical inhibitor of the mycobacterial carbonic anhydrase Rv3588c., 8 (6): [PMID:30108843] [10.1039/C7MD00090A] |
Source
Source(1):