Pyridine, 2-(p-chlorostyryl)-4-((4-(diethylamino)-1-methylbutyl)amino)-

Details

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Internal ID aebc5607-358c-492d-9e6e-d1215dcb4ad4
Taxonomy Benzenoids > Benzene and substituted derivatives > Styrenes
IUPAC Name 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]pyridin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILES (Canonical) CCN(CC)CCCC(C)NC1=CC(=NC=C1)C=CC2=CC=C(C=C2)Cl
SMILES (Isomeric) CCN(CC)CCCC(C)NC1=CC(=NC=C1)/C=C/C2=CC=C(C=C2)Cl
InChI InChI=1S/C22H30ClN3/c1-4-26(5-2)16-6-7-18(3)25-22-14-15-24-21(17-22)13-10-19-8-11-20(23)12-9-19/h8-15,17-18H,4-7,16H2,1-3H3,(H,24,25)/b13-10+
InChI Key FIDFDSHBKIWNIN-JLHYYAGUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H30ClN3
Molecular Weight 371.90 g/mol
Exact Mass 371.2128257 g/mol
Topological Polar Surface Area (TPSA) 28.20 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.83
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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56401-88-8
Pyridine, 2-(p-chlorostyryl)-4-((4-(diethylamino)-1-methylbutyl)amino)-
Pyridine, 2-(p-chlorostyryl)-4-[[4-(diethylamino)-1-methylbutyl]amino]-
NSC154377
Pyridine, (E)-
CHEMBL2001157
SCHEMBL12830315
DTXSID80417692
FIDFDSHBKIWNIN-JLHYYAGUSA-N
NSC-154377
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Pyridine, 2-(p-chlorostyryl)-4-((4-(diethylamino)-1-methylbutyl)amino)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9763 97.63%
Caco-2 + 0.5273 52.73%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Lysosomes 0.7812 78.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9271 92.71%
OATP1B3 inhibitior + 0.9432 94.32%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.9569 95.69%
P-glycoprotein inhibitior + 0.6775 67.75%
P-glycoprotein substrate - 0.7474 74.74%
CYP3A4 substrate + 0.6135 61.35%
CYP2C9 substrate - 0.8308 83.08%
CYP2D6 substrate - 0.6855 68.55%
CYP3A4 inhibition - 0.8699 86.99%
CYP2C9 inhibition - 0.8707 87.07%
CYP2C19 inhibition - 0.8461 84.61%
CYP2D6 inhibition - 0.7527 75.27%
CYP1A2 inhibition - 0.8598 85.98%
CYP2C8 inhibition + 0.4818 48.18%
CYP inhibitory promiscuity - 0.6172 61.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6220 62.20%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9589 95.89%
Skin irritation - 0.7350 73.50%
Skin corrosion - 0.8778 87.78%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9793 97.93%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8065 80.65%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.9240 92.40%
Acute Oral Toxicity (c) II 0.5516 55.16%
Estrogen receptor binding + 0.6456 64.56%
Androgen receptor binding - 0.5539 55.39%
Thyroid receptor binding + 0.7518 75.18%
Glucocorticoid receptor binding - 0.5707 57.07%
Aromatase binding + 0.6122 61.22%
PPAR gamma + 0.6677 66.77%
Honey bee toxicity - 0.9267 92.67%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7900 79.00%
Fish aquatic toxicity + 0.9940 99.40%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3401 O75469 Pregnane X receptor 98.49% 94.73%
CHEMBL240 Q12809 HERG 98.00% 89.76%
CHEMBL221 P23219 Cyclooxygenase-1 97.21% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.00% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 92.63% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.18% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.16% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.05% 86.33%
CHEMBL2039 P27338 Monoamine oxidase B 91.20% 92.51%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.27% 96.09%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 90.11% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.84% 97.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.51% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.90% 92.88%
CHEMBL2581 P07339 Cathepsin D 86.87% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.51% 90.71%
CHEMBL226 P30542 Adenosine A1 receptor 86.43% 95.93%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.41% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.90% 93.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.73% 89.34%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.65% 93.81%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 83.31% 99.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.45% 99.17%
CHEMBL2721 P43005 Excitatory amino acid transporter 3 82.07% 93.50%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.03% 92.68%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.35% 89.44%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.88% 95.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.74% 89.67%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.70% 92.29%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Curcuma kwangsiensis
Curcuma phaeocaulis
Curcuma wenyujin
Curcuma zedoaria
Lonicera japonica
Panax ginseng

Cross-Links

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PubChem 5351244
NPASS NPC77294