para-dimethylaminobenzaldehyde
AlkaPlorer ID: AK033650
Synonym: None
IUPAC Name: 4-(dimethylamino)benzaldehyde
Structure
SMILES: CN(C)C1=CC=C(C=O)C=C1
InChI: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
InChIKey: BGNGWHSBYQYVRX-UHFFFAOYSA-N
Reference
PubChem CID: 7479
CAS: 100-10-7
SuperNatural Ⅲ: SN0024925
NPASS: NPC57051
COCONUT: CNP0077269
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Senna alexandrina | Senna | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 149.19299999999998
TPSA？: 20.31
MolLogP？: 1.5651
Number of H-Donors: 0
Number of H-Acceptors: 2
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cytochrome P450 2A13 | Kd | 650.0 | nM | 10.1124/dmd.112.045161 |
| Homo sapiens | Cytochrome P450 2A13 | Ki | 17000.0 | nM | 10.1124/dmd.112.045161 |
| Homo sapiens | Cytochrome P450 2A6 | Kd | 680.0 | nM | 10.1124/dmd.112.045161 |
| Homo sapiens | Cytochrome P450 2A6 | Ki | 3600.0 | nM | 10.1124/dmd.112.045161 |
| Homo sapiens | Myeloperoxidase | Inhibition | nan | % | 10.1021/acsmedchemlett.6b00417 |
| Mus musculus | GABA transporter 1 | Activity | 81.0 | % | 10.1016/j.bmc.2019.05.001 |
| None | ADMET | Ratio | 0.96 | None | 10.1124/dmd.112.045161 |
| None | ADMET | Ratio Ki | 4.6 | None | 10.1124/dmd.112.045161 |