16-oxa-4,14,22-triazahexacyclo[15.6.1.02,6.07,15.08,13.021,24]tetracosa-1(23),2(6),7(15),8,10,12,17,19,21(24)-nonaene-3,5-dione

Details

• Internal ID: a3b1f5f7-13b3-4c3f-b533-ff5506c0174f
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 16-oxa-4,14,22-triazahexacyclo[15.6.1.02,6.07,15.08,13.021,24]tetracosa-1(23),2(6),7(15),8,10,12,17,19,21(24)-nonaene-3,5-dione
• SMILES (Canonical): C1=CC=C2C(=C1)C3=C(N2)OC4=CC=CC5=C4C(=CN5)C6=C3C(=O)NC6=O
• SMILES (Isomeric): C1=CC=C2C(=C1)C3=C(N2)OC4=CC=CC5=C4C(=CN5)C6=C3C(=O)NC6=O
• InChI: InChI=1S/C20H11N3O3/c24-18-15-10-8-21-12-6-3-7-13(14(10)12)26-20-16(17(15)19(25)23-18)9-4-1-2-5-11(9)22-20/h1-8,21-22H,(H,23,24,25)
• InChI Key: PJRAPQDZJVINOR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₁N₃O₃
• Molecular Weight: 341.30 g/mol
• Exact Mass: 341.08004122 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	-	0.5986	59.86%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6739	67.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9285	92.85%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6465	64.65%
P-glycoprotein inhibitior	-	0.6555	65.55%
P-glycoprotein substrate	-	0.8192	81.92%
CYP3A4 substrate	+	0.5554	55.54%
CYP2C9 substrate	-	0.8213	82.13%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	-	0.7272	72.72%
CYP2C9 inhibition	-	0.8077	80.77%
CYP2C19 inhibition	-	0.8821	88.21%
CYP2D6 inhibition	-	0.7730	77.30%
CYP1A2 inhibition	+	0.8528	85.28%
CYP2C8 inhibition	+	0.4466	44.66%
CYP inhibitory promiscuity	-	0.6706	67.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4550	45.50%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9076	90.76%
Skin irritation	-	0.8509	85.09%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5853	58.53%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8803	88.03%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6296	62.96%
Acute Oral Toxicity (c)	III	0.5818	58.18%
Estrogen receptor binding	+	0.8209	82.09%
Androgen receptor binding	+	0.7815	78.15%
Thyroid receptor binding	+	0.6161	61.61%
Glucocorticoid receptor binding	+	0.8302	83.02%
Aromatase binding	+	0.8250	82.50%
PPAR gamma	+	0.8394	83.94%
Honey bee toxicity	-	0.8215	82.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8815	88.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.12%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.39%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.94%	93.99%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.76%	88.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.69%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.13%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.94%	89.00%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	90.92%	81.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.17%	85.14%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.55%	83.10%
CHEMBL2581	P07339	Cathepsin D	87.75%	98.95%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	86.27%	80.96%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.07%	94.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.82%	96.39%
CHEMBL2535	P11166	Glucose transporter	85.73%	98.75%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.86%	92.67%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.76%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.65%	94.73%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.05%	94.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.50%	90.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.30%	94.62%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.89%	83.00%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	81.52%	85.00%
CHEMBL1829	O15379	Histone deacetylase 3	81.18%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11089125
• LOTUS: LTS0023824
• wikiData: Q105210124