CID 163192474

Details

• Internal ID: b150ccb4-f89d-473b-84c7-f9e6a73a38b1
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Dihydropyridines
• SMILES (Canonical): C1CCCCCC[N+]2=CC=CC(=C2)CCCCCCCCCCN3CC(=CC=[C-]3)CCCCC1
• SMILES (Isomeric): C1CCCCCC[N+]2=CC=CC(=C2)CCCCCCCCCCN3CC(=CC=[C-]3)CCCCC1
• InChI: InChI=1S/C32H52N2/c1-2-5-9-13-17-25-33-27-20-24-32(30-33)22-16-12-8-4-6-10-14-18-26-34-28-19-23-31(29-34)21-15-11-7-3-1/h19-20,23-24,27,30H,1-18,21-22,25-26,29H2
• InChI Key: YAIQHDTVAFEDIG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂N₂
• Molecular Weight: 464.80 g/mol
• Exact Mass: 464.413049667 g/mol
• Topological Polar Surface Area (TPSA): 7.10 Ų
• XlogP: 10.80
• Atomic LogP (AlogP): 8.50
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7822	78.22%
Caco-2	-	0.5573	55.73%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6642	66.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.8453	84.53%
P-glycoprotein inhibitior	+	0.7620	76.20%
P-glycoprotein substrate	-	0.7055	70.55%
CYP3A4 substrate	+	0.5489	54.89%
CYP2C9 substrate	+	0.6043	60.43%
CYP2D6 substrate	-	0.7161	71.61%
CYP3A4 inhibition	-	0.8214	82.14%
CYP2C9 inhibition	-	0.8027	80.27%
CYP2C19 inhibition	-	0.8732	87.32%
CYP2D6 inhibition	-	0.6747	67.47%
CYP1A2 inhibition	-	0.6903	69.03%
CYP2C8 inhibition	-	0.5868	58.68%
CYP inhibitory promiscuity	+	0.6271	62.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6575	65.75%
Eye corrosion	-	0.8546	85.46%
Eye irritation	-	0.7494	74.94%
Skin irritation	+	0.5366	53.66%
Skin corrosion	-	0.7855	78.55%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8172	81.72%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.8075	80.75%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8298	82.98%
Acute Oral Toxicity (c)	III	0.5871	58.71%
Estrogen receptor binding	+	0.8780	87.80%
Androgen receptor binding	-	0.5127	51.27%
Thyroid receptor binding	+	0.6889	68.89%
Glucocorticoid receptor binding	-	0.7002	70.02%
Aromatase binding	+	0.5708	57.08%
PPAR gamma	+	0.7565	75.65%
Honey bee toxicity	-	0.8790	87.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.6556	65.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.82%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.63%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.09%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.89%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.93%	94.45%
CHEMBL238	Q01959	Dopamine transporter	89.39%	95.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.52%	86.33%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	87.29%	92.17%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	86.49%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.57%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.69%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.99%	82.69%
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	80.85%	98.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.17%	99.18%

Plants that contains it

• Baccharis flabellata

Cross-Links

• PubChem: 163192474
• LOTUS: LTS0203491
• wikiData: Q105153750