10,24-Dimethyl-8,10,20,22-tetrazahexacyclo[11.11.0.01,21.02,7.09,13.014,19]tetracosa-2,4,6,14,16,18-hexaene

Details

• Internal ID: 95796a6a-acd6-4b35-8dcd-86c510cc1669
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Aminoquinolines and derivatives
• IUPAC Name: 10,24-dimethyl-8,10,20,22-tetrazahexacyclo[11.11.0.01,21.02,7.09,13.014,19]tetracosa-2,4,6,14,16,18-hexaene
• InChI: InChI=1S/C22H26N4/c1-14-13-23-19-22(14)16-8-4-6-10-18(16)25-20-21(22,11-12-26(20)2)15-7-3-5-9-17(15)24-19/h3-10,14,19-20,23-25H,11-13H2,1-2H3
• InChI Key: PTEZLRUFMZDIIJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆N₄
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.21574685 g/mol
• Topological Polar Surface Area (TPSA): 39.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9673	96.73%
Caco-2	+	0.7547	75.47%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6390	63.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9118	91.18%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.6086	60.86%
P-glycoprotein inhibitior	-	0.7890	78.90%
P-glycoprotein substrate	+	0.6197	61.97%
CYP3A4 substrate	+	0.5607	56.07%
CYP2C9 substrate	-	0.6012	60.12%
CYP2D6 substrate	-	0.6850	68.50%
CYP3A4 inhibition	-	0.8743	87.43%
CYP2C9 inhibition	-	0.9264	92.64%
CYP2C19 inhibition	-	0.8623	86.23%
CYP2D6 inhibition	-	0.7950	79.50%
CYP1A2 inhibition	-	0.7930	79.30%
CYP2C8 inhibition	-	0.8528	85.28%
CYP inhibitory promiscuity	-	0.8839	88.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6867	68.67%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9990	99.90%
Skin irritation	-	0.7406	74.06%
Skin corrosion	-	0.8753	87.53%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8606	86.06%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5230	52.30%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4631	46.31%
Acute Oral Toxicity (c)	III	0.4945	49.45%
Estrogen receptor binding	+	0.8459	84.59%
Androgen receptor binding	+	0.7106	71.06%
Thyroid receptor binding	+	0.6577	65.77%
Glucocorticoid receptor binding	-	0.7723	77.23%
Aromatase binding	+	0.7728	77.28%
PPAR gamma	+	0.6246	62.46%
Honey bee toxicity	-	0.9115	91.15%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8057	80.57%

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	96.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.21%	95.56%
CHEMBL238	Q01959	Dopamine transporter	89.98%	95.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.87%	82.69%
CHEMBL4208	P20618	Proteasome component C5	85.68%	90.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.92%	96.25%
CHEMBL4072	P07858	Cathepsin B	84.06%	93.67%
CHEMBL221	P23219	Cyclooxygenase-1	83.75%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	83.35%	94.75%
CHEMBL222	P23975	Norepinephrine transporter	81.92%	96.06%
CHEMBL5028	O14672	ADAM10	81.77%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.50%	91.11%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.53%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.32%	93.40%
CHEMBL233	P35372	Mu opioid receptor	80.08%	97.93%

Plants that contains it

• Eumachia forsteriana

Cross-Links

• PubChem: 101618942
• LOTUS: LTS0134686
• wikiData: Q104399214