21,24-Dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11,13,15,17-octaene

Details

• Internal ID: 75ff0e1c-7898-4e47-975d-b89065336285
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Aminoquinolines and derivatives
• IUPAC Name: 21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11,13,15,17-octaene
• InChI: InChI=1S/C22H22N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10H,11-14H2,1-2H3
• InChI Key: PXTQEXWLEGUDPA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂N₄
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.18444672 g/mol
• Topological Polar Surface Area (TPSA): 31.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 4
• 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	+	0.9379	93.79%
Caco-2	+	0.6096	60.96%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5310	53.10%
OATP2B1 inhibitior	-	0.7124	71.24%
OATP1B1 inhibitior	+	0.9604	96.04%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	+	0.8084	80.84%
P-glycoprotein inhibitior	-	0.4324	43.24%
P-glycoprotein substrate	-	0.8113	81.13%
CYP3A4 substrate	-	0.5352	53.52%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	-	0.7289	72.89%
CYP3A4 inhibition	-	0.9180	91.80%
CYP2C9 inhibition	-	0.9174	91.74%
CYP2C19 inhibition	-	0.8886	88.86%
CYP2D6 inhibition	-	0.6781	67.81%
CYP1A2 inhibition	-	0.8352	83.52%
CYP2C8 inhibition	-	0.9643	96.43%
CYP inhibitory promiscuity	-	0.9198	91.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7047	70.47%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9809	98.09%
Skin irritation	-	0.6342	63.42%
Skin corrosion	-	0.7824	78.24%
Ames mutagenesis	-	0.7537	75.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7397	73.97%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	-	0.8402	84.02%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.6918	69.18%
Acute Oral Toxicity (c)	III	0.7693	76.93%
Estrogen receptor binding	+	0.7303	73.03%
Androgen receptor binding	+	0.7238	72.38%
Thyroid receptor binding	+	0.7997	79.97%
Glucocorticoid receptor binding	+	0.5798	57.98%
Aromatase binding	+	0.6793	67.93%
PPAR gamma	+	0.7705	77.05%
Honey bee toxicity	-	0.9505	95.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.8836	88.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL4208	P20618	Proteasome component C5	90.95%	90.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	90.59%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.47%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.20%	86.33%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	87.05%	92.17%
CHEMBL2581	P07339	Cathepsin D	86.32%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.63%	93.65%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.21%	93.40%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.56%	90.24%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.88%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.23%	90.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.02%	93.81%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.06%	82.69%

Plants that contains it

• Palicourea glomerulata

Cross-Links

• PubChem: 162870546
• LOTUS: LTS0110978
• wikiData: Q105216381