4,14,20-Triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-2,4,6,8,10,20-hexaene

Details

• Internal ID: d86a531b-e1a5-4efc-84bc-d3730882da85
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: 4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-2,4,6,8,10,20-hexaene
• InChI: InChI=1S/C20H21N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-2,4,6,14-15,17H,3,5,7-11H2
• InChI Key: SEOYRQOJGBVFNO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁N₃
• Molecular Weight: 303.40 g/mol
• Exact Mass: 303.173547683 g/mol
• Topological Polar Surface Area (TPSA): 28.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 3
• 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	+	0.9640	96.40%
Caco-2	+	0.7978	79.78%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Plasma membrane	0.4833	48.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8991	89.91%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	+	0.8773	87.73%
P-glycoprotein inhibitior	-	0.6583	65.83%
P-glycoprotein substrate	-	0.5296	52.96%
CYP3A4 substrate	+	0.6092	60.92%
CYP2C9 substrate	+	0.5733	57.33%
CYP2D6 substrate	+	0.3923	39.23%
CYP3A4 inhibition	-	0.7643	76.43%
CYP2C9 inhibition	-	0.7521	75.21%
CYP2C19 inhibition	-	0.8107	81.07%
CYP2D6 inhibition	+	0.5798	57.98%
CYP1A2 inhibition	+	0.7243	72.43%
CYP2C8 inhibition	-	0.5807	58.07%
CYP inhibitory promiscuity	+	0.8627	86.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6810	68.10%
Eye corrosion	-	0.9577	95.77%
Eye irritation	-	0.9777	97.77%
Skin irritation	-	0.6431	64.31%
Skin corrosion	-	0.7997	79.97%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8459	84.59%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.7282	72.82%
skin sensitisation	-	0.8083	80.83%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7037	70.37%
Acute Oral Toxicity (c)	III	0.5910	59.10%
Estrogen receptor binding	+	0.7678	76.78%
Androgen receptor binding	+	0.7048	70.48%
Thyroid receptor binding	+	0.6195	61.95%
Glucocorticoid receptor binding	-	0.4764	47.64%
Aromatase binding	+	0.6442	64.42%
PPAR gamma	+	0.6668	66.68%
Honey bee toxicity	-	0.8616	86.16%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9374	93.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL240	Q12809	HERG	88.78%	89.76%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.97%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.81%	95.56%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	87.37%	91.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.68%	97.25%
CHEMBL1978	P11511	Cytochrome P450 19A1	85.48%	91.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.00%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.45%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.92%	93.40%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.25%	96.67%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.12%	93.81%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.35%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162976854
• LOTUS: LTS0067310
• wikiData: Q105251406