17,18-Dimethoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,15,17,19-octaen-14-one

Details

• Internal ID: 7cf5f253-858f-4429-a920-0c16402198f6
• Taxonomy: Organoheterocyclic compounds > Pyridopyrimidines
• IUPAC Name: 17,18-dimethoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,15,17,19-octaen-14-one
• InChI: InChI=1S/C21H19N3O3/c1-23-16-11-18(27-3)17(26-2)10-14(16)21(25)24-9-8-13-12-6-4-5-7-15(12)22-19(13)20(23)24/h4-7,10-11H,8-9H2,1-3H3
• InChI Key: MXOJKLMIEPZHBQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₉N₃O₃
• Molecular Weight: 361.40 g/mol
• Exact Mass: 361.14264148 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9787	97.87%
Caco-2	+	0.8285	82.85%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7530	75.30%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9167	91.67%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6072	60.72%
BSEP inhibitior	+	0.9374	93.74%
P-glycoprotein inhibitior	+	0.8190	81.90%
P-glycoprotein substrate	-	0.5407	54.07%
CYP3A4 substrate	+	0.6388	63.88%
CYP2C9 substrate	+	0.6135	61.35%
CYP2D6 substrate	-	0.8351	83.51%
CYP3A4 inhibition	-	0.5213	52.13%
CYP2C9 inhibition	+	0.6297	62.97%
CYP2C19 inhibition	+	0.5156	51.56%
CYP2D6 inhibition	-	0.7754	77.54%
CYP1A2 inhibition	+	0.5694	56.94%
CYP2C8 inhibition	-	0.7218	72.18%
CYP inhibitory promiscuity	+	0.7637	76.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5588	55.88%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9724	97.24%
Skin irritation	-	0.7727	77.27%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6519	65.19%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8552	85.52%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5904	59.04%
Acute Oral Toxicity (c)	III	0.5972	59.72%
Estrogen receptor binding	+	0.9199	91.99%
Androgen receptor binding	+	0.5201	52.01%
Thyroid receptor binding	+	0.7523	75.23%
Glucocorticoid receptor binding	+	0.8480	84.80%
Aromatase binding	+	0.5321	53.21%
PPAR gamma	+	0.7039	70.39%
Honey bee toxicity	-	0.8721	87.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8659	86.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.00%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.78%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.97%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL2535	P11166	Glucose transporter	91.82%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.08%	85.14%
CHEMBL4208	P20618	Proteasome component C5	86.99%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.64%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.08%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.93%	93.65%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.55%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.92%	99.23%
CHEMBL2056	P21728	Dopamine D1 receptor	82.42%	91.00%
CHEMBL2443	P49862	Kallikrein 7	80.62%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.61%	96.67%

Plants that contains it

• Euxylophora paraensis

Cross-Links

• PubChem: 15559186
• LOTUS: LTS0213043
• wikiData: Q105174425