1-[4-[4-(4-Methylpentylidene)pyridin-1-yl]phenyl]ethanamine

Details

• Internal ID: fdac6a14-b42f-4838-96c7-dd1cd65f4b57
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 1-[4-[4-(4-methylpentylidene)pyridin-1-yl]phenyl]ethanamine
• SMILES (Canonical): CC(C)CCC=C1C=CN(C=C1)C2=CC=C(C=C2)C(C)N
• SMILES (Isomeric): CC(C)CCC=C1C=CN(C=C1)C2=CC=C(C=C2)C(C)N
• InChI: InChI=1S/C19H26N2/c1-15(2)5-4-6-17-11-13-21(14-12-17)19-9-7-18(8-10-19)16(3)20/h6-16H,4-5,20H2,1-3H3
• InChI Key: DABDODXZUROHMC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆N₂
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.209598838 g/mol
• Topological Polar Surface Area (TPSA): 29.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	+	0.8617	86.17%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Nucleus	0.6593	65.93%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.8866	88.66%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.6297	62.97%
P-glycoprotein inhibitior	-	0.7278	72.78%
P-glycoprotein substrate	-	0.5485	54.85%
CYP3A4 substrate	-	0.5928	59.28%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	+	0.3954	39.54%
CYP3A4 inhibition	+	0.6807	68.07%
CYP2C9 inhibition	-	0.5096	50.96%
CYP2C19 inhibition	+	0.5113	51.13%
CYP2D6 inhibition	+	0.5155	51.55%
CYP1A2 inhibition	+	0.5161	51.61%
CYP2C8 inhibition	-	0.8744	87.44%
CYP inhibitory promiscuity	+	0.9048	90.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4156	41.56%
Eye corrosion	-	0.9617	96.17%
Eye irritation	-	0.8454	84.54%
Skin irritation	-	0.6465	64.65%
Skin corrosion	-	0.6828	68.28%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8776	87.76%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.7320	73.20%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.9159	91.59%
Acute Oral Toxicity (c)	III	0.6882	68.82%
Estrogen receptor binding	+	0.6643	66.43%
Androgen receptor binding	+	0.6127	61.27%
Thyroid receptor binding	+	0.5803	58.03%
Glucocorticoid receptor binding	-	0.6970	69.70%
Aromatase binding	+	0.8309	83.09%
PPAR gamma	-	0.7031	70.31%
Honey bee toxicity	-	0.9506	95.06%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9505	95.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.34%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	87.33%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.49%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.49%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.08%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.13%	91.11%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.00%	83.10%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.85%	89.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.07%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.88%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.75%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.97%	94.73%

Plants that contains it

• Parthenium argentatum

Cross-Links

• PubChem: 163195759
• LOTUS: LTS0131426
• wikiData: Q104973373