| General Information of Drug (ID:
DR2002) |
| Drug Name |
Pyrene-1-aldehyde
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| Synonyms |
Pyrene-1-carbaldehyde; RCYFOPUXRMOLQM-UHFFFAOYSA-N; 1-Formylpyrene; KSC224M2B; PYRENECARBOXALDEHYDE; pyrene carboxaldehyde; pyrene-1-carboxaldehyde; pyrenecarbaldehyde; 1-PYRENECARBOXALDEHYDE; 1-Pyrene carboxaldehyde; 1-Pyrene-carboxaldehyde; 1-Pyrenealdehyde; 1-Pyrenecarbaldehyde; 3-Formylpyrene; 3-Pyrenealdehyde; 3-Pyrenecarboxaldehyde; 3-Pyrenylaldehyde; 3029-19-4; AC1L5OS9; AC1Q6PUX; AC1Q6QH9; ACMC-209hea; CCRIS 3163; EINECS 221-196-6; I9H95PVI1P; MFCD00004139; NSC 30811; SCHEMBL52121; UNII-I9H95PVI1P
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| Indication |
Discovery agent
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Investigative
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[1]
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| Structure |
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3D MOL
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2D MOL
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| Pharmaceutical Properties |
Molecular Weight |
230.26 |
Topological Polar Surface Area |
17.1 |
| Heavy Atom Count |
18 |
Rotatable Bond Count |
1 |
| Hydrogen Bond Donor Count |
0 |
Hydrogen Bond Acceptor Count |
1 |
| Cross-matching ID |
- PubChem CID
- 232848
- CAS Number
-
- Formula
- C17H10O
- Canonical SMILES
- C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C=O
- InChI
- 1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H
- InChIKey
- RCYFOPUXRMOLQM-UHFFFAOYSA-N
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| The Predicted Metabolic Roadmap of This Drug |
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| The Full List of Predicted Drug Metabolites (PDM) of This Drug |
| PDM Name |
PDM ID |
PubChem ID |
Reaction |
PDM Level |
Biosystem |
|
1-pyrene carboxylic acid(1-PCA)
|
DM006992
|
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Oxidation
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Dehydrogenation of arylaldehyde |
1 |
Human
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Pyrene-1-aldehyde M1
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PDM007656
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Reduction
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Reduction of aldehyde |
1 |
Human
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| Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug |
| DME Name |
DME Info |
Species |
Uniprot ID |
EC Number |
REF |
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Alcohol dehydrogenase class-I gamma (ADH1C)
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DME0129
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Homo sapiens
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[2]
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Alcohol dehydrogenase class-II (ADH4)
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DME0130
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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 |
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Alcohol dehydrogenase class-I gamma (ADH1C)
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DME0129
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Km = 0.0005 microM
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[2]
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Alcohol dehydrogenase class-II (ADH4)
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DME0130
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Km = 0.0005 microM
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[2]
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| References |
| 1 |
Solvent effects on the kinetics of the interaction of 1-pyrenecarboxaldehyde with calf thymus DNA. J Phys Chem B. 2010 Apr 8;114(13):4686-91.
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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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