N,N-dimethyl-2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethanamine oxide

Details

• Internal ID: 39a7cc18-31e2-4892-9765-8b57facdb0d6
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
• IUPAC Name: N,N-dimethyl-2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethanamine oxide
• SMILES (Canonical): C[N+](C)(CCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2)[O-]
• SMILES (Isomeric): C[N+](C)(CCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2)[O-]
• InChI: InChI=1S/C21H20N4O2S/c1-25(2,27)10-8-14-18-17-13(12-5-3-4-6-15(12)23-18)7-9-22-19(17)20-21(14)28-11-16(26)24-20/h3-7,9,23H,8,10-11H2,1-2H3,(H,24,26)
• InChI Key: CPRFPOYNQSHGTH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀N₄O₂S
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.13069707 g/mol
• Topological Polar Surface Area (TPSA): 97.40 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7359	73.59%
Caco-2	-	0.5392	53.92%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4230	42.30%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8946	89.46%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8727	87.27%
P-glycoprotein inhibitior	+	0.7015	70.15%
P-glycoprotein substrate	-	0.5314	53.14%
CYP3A4 substrate	+	0.6571	65.71%
CYP2C9 substrate	-	0.8103	81.03%
CYP2D6 substrate	-	0.8552	85.52%
CYP3A4 inhibition	-	0.7810	78.10%
CYP2C9 inhibition	-	0.7617	76.17%
CYP2C19 inhibition	-	0.6606	66.06%
CYP2D6 inhibition	-	0.7665	76.65%
CYP1A2 inhibition	-	0.7129	71.29%
CYP2C8 inhibition	+	0.5995	59.95%
CYP inhibitory promiscuity	-	0.8874	88.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5910	59.10%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9658	96.58%
Skin irritation	-	0.7506	75.06%
Skin corrosion	-	0.9139	91.39%
Ames mutagenesis	+	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7944	79.44%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5842	58.42%
skin sensitisation	-	0.8245	82.45%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8073	80.73%
Acute Oral Toxicity (c)	III	0.5855	58.55%
Estrogen receptor binding	+	0.6553	65.53%
Androgen receptor binding	+	0.7951	79.51%
Thyroid receptor binding	+	0.6212	62.12%
Glucocorticoid receptor binding	+	0.8477	84.77%
Aromatase binding	+	0.5902	59.02%
PPAR gamma	+	0.9456	94.56%
Honey bee toxicity	-	0.8755	87.55%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7779	77.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	97.30%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.52%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	96.08%	94.75%
CHEMBL255	P29275	Adenosine A2b receptor	95.99%	98.59%
CHEMBL3310	Q96DB2	Histone deacetylase 11	95.50%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.08%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.04%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.72%	93.99%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.50%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.19%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.31%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.19%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	92.17%	92.97%
CHEMBL4302	P08183	P-glycoprotein 1	91.32%	92.98%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.18%	85.30%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	88.11%	85.49%
CHEMBL325	Q13547	Histone deacetylase 1	87.59%	95.92%
CHEMBL230	P35354	Cyclooxygenase-2	87.44%	89.63%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.48%	96.67%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.49%	96.39%
CHEMBL1781	P11387	DNA topoisomerase I	85.36%	97.00%
CHEMBL202	P00374	Dihydrofolate reductase	84.90%	89.92%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.45%	89.34%
CHEMBL2535	P11166	Glucose transporter	84.39%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.38%	94.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.17%	91.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.97%	94.62%
CHEMBL4208	P20618	Proteasome component C5	81.48%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.93%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.38%	86.33%

Plants that contains it

• Aframomum daniellii

Cross-Links

• PubChem: 10691915
• NPASS: NPC22587
• LOTUS: LTS0177172
• wikiData: Q104967709