| General Information of Drug (ID:
DR2005) |
| Drug Name |
BRN-2330710
|
| Synonyms |
Pyren-2-ylmethanol; 2-(Hydroxymethyl)pyrene; 2-Hydroxymethylpyrene; 2-Pyrenemethanol; SCHEMBL9609744; 24471-48-5; 4-06-00-05008 (Beilstein Handbook Reference); AC1L3U62; CCRIS 7295; CTK1A3560; DTXSID90179234
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| Indication |
Discovery agent
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Investigative
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[1]
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
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| Pharmaceutical Properties |
Molecular Weight |
232.28 |
Topological Polar Surface Area |
20.2 |
| Heavy Atom Count |
18 |
Rotatable Bond Count |
1 |
| Hydrogen Bond Donor Count |
1 |
Hydrogen Bond Acceptor Count |
1 |
| Cross-matching ID |
- PubChem CID
- 146932
- CAS Number
-
- Formula
- C17H12O
- Canonical SMILES
- C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)CO)C=C2
- InChI
- 1S/C17H12O/c18-10-11-8-14-6-4-12-2-1-3-13-5-7-15(9-11)17(14)16(12)13/h1-9,18H,10H2
- InChIKey
- XIKICBSLAFJTDZ-UHFFFAOYSA-N
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| Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug |
| DME Name |
DME Info |
Species |
Uniprot ID |
EC Number |
REF |
|
Alcohol dehydrogenase class-I gamma (ADH1C)
|
DME0129
|
Homo sapiens
|
|
|
[2]
|
|
Alcohol dehydrogenase class-II (ADH4)
|
DME0130
|
Homo sapiens
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[2]
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| Experimental Enzyme Kinetic Data of This Drug |
| DME Name |
DME Info |
Kinetic Data |
Uniprot ID |
REF |
|
Alcohol dehydrogenase class-I gamma (ADH1C)
|
DME0129
|
Km = 0.00048 microM
|
|
[2]
|
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Alcohol dehydrogenase class-II (ADH4)
|
DME0130
|
Km = 0.00048 microM
|
|
[2]
|
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|
| References |
| 1 |
Opposing--activating or inhibitory--effects of cimetidine and daidzein on human ADH1C activity depending on substrates and solvents. Drug Metab Lett. 2012;6(4):258-64.
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| 2 |
Oxidation of alcohols and reduction of aldehydes derived from methyl- and dimethylpyrenes by cDNA-expressed human alcohol dehydrogenases. Toxicology. 2008 Mar 12;245(1-2):65-75.
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