10-Methoxy-4,7,17,19-tetrazahexacyclo[15.8.0.01,5.06,14.08,13.020,25]pentacosa-4,6(14),8(13),9,11,18,20,22,24-nonaene

Details

• Internal ID: 63ae7e69-322e-4863-a53c-1cdb6d1e039d
• Taxonomy: Organoheterocyclic compounds > Pyrroloazepines
• IUPAC Name: 10-methoxy-4,7,17,19-tetrazahexacyclo[15.8.0.01,5.06,14.08,13.020,25]pentacosa-4,6(14),8(13),9,11,18,20,22,24-nonaene
• InChI: InChI=1S/C22H20N4O/c1-27-14-6-7-15-16-8-11-26-13-24-18-5-3-2-4-17(18)22(26)9-10-23-21(22)20(16)25-19(15)12-14/h2-7,12-13,25H,8-11H2,1H3
• InChI Key: UFFPXXRIKROPQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀N₄O
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16371127 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	-	0.6154	61.54%
Blood Brain Barrier	+	0.7946	79.46%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5858	58.58%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8868	88.68%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.7750	77.50%
BSEP inhibitior	+	0.9718	97.18%
P-glycoprotein inhibitior	+	0.8881	88.81%
P-glycoprotein substrate	+	0.5274	52.74%
CYP3A4 substrate	+	0.7029	70.29%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.7704	77.04%
CYP3A4 inhibition	+	0.8948	89.48%
CYP2C9 inhibition	-	0.7064	70.64%
CYP2C19 inhibition	-	0.6998	69.98%
CYP2D6 inhibition	+	0.6377	63.77%
CYP1A2 inhibition	+	0.6278	62.78%
CYP2C8 inhibition	+	0.5303	53.03%
CYP inhibitory promiscuity	+	0.5591	55.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6557	65.57%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9386	93.86%
Skin irritation	-	0.7475	74.75%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7413	74.13%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8626	86.26%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8698	86.98%
Acute Oral Toxicity (c)	III	0.4760	47.60%
Estrogen receptor binding	+	0.8493	84.93%
Androgen receptor binding	+	0.7203	72.03%
Thyroid receptor binding	+	0.7934	79.34%
Glucocorticoid receptor binding	+	0.6537	65.37%
Aromatase binding	+	0.6599	65.99%
PPAR gamma	+	0.6832	68.32%
Honey bee toxicity	-	0.8491	84.91%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.6585	65.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3192	Q9BY41	Histone deacetylase 8	98.51%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.56%	91.11%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	96.97%	85.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.20%	93.40%
CHEMBL2535	P11166	Glucose transporter	95.87%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.27%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.05%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	94.38%	92.98%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	94.14%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.60%	94.62%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	92.31%	92.67%
CHEMBL4208	P20618	Proteasome component C5	91.15%	90.00%
CHEMBL240	Q12809	HERG	90.88%	89.76%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.23%	91.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.71%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.35%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.26%	96.39%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.12%	96.67%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.85%	89.44%
CHEMBL204	P00734	Thrombin	85.76%	96.01%
CHEMBL1951	P21397	Monoamine oxidase A	85.64%	91.49%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.17%	93.81%
CHEMBL5747	Q92793	CREB-binding protein	84.36%	95.12%
CHEMBL221	P23219	Cyclooxygenase-1	84.30%	90.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.73%	93.65%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.57%	92.62%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.17%	80.96%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.97%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.70%	94.23%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.74%	95.53%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.59%	93.10%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.53%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.77%	86.33%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	80.71%	96.47%
CHEMBL5493	O15552	Free fatty acid receptor 2	80.17%	92.86%

Plants that contains it

• Trigonostemon bonianus

Cross-Links

• PubChem: 163070648
• LOTUS: LTS0246694
• wikiData: Q105271815