N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine

Details

• Internal ID: 0a05a290-c6bf-4fb1-b80f-2736cbcd280f
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
• IUPAC Name: N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine
• InChI: InChI=1S/C19H16N4S/c1-20-8-6-13-16-15-12(11-4-2-3-5-14(11)23-16)7-9-21-18(15)19-17(13)22-10-24-19/h2-5,7,9-10,20,23H,6,8H2,1H3
• InChI Key: MARHCJRZNAJNBA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆N₄S
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.10956770 g/mol
• Topological Polar Surface Area (TPSA): 78.10 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.24
• 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	+	0.9892	98.92%
Caco-2	+	0.6772	67.72%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4616	46.16%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	+	0.8035	80.35%
P-glycoprotein inhibitior	+	0.6673	66.73%
P-glycoprotein substrate	+	0.5996	59.96%
CYP3A4 substrate	+	0.6205	62.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4071	40.71%
CYP3A4 inhibition	+	0.6426	64.26%
CYP2C9 inhibition	-	0.7848	78.48%
CYP2C19 inhibition	-	0.6565	65.65%
CYP2D6 inhibition	-	0.5776	57.76%
CYP1A2 inhibition	+	0.7930	79.30%
CYP2C8 inhibition	+	0.7166	71.66%
CYP inhibitory promiscuity	-	0.5822	58.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7282	72.82%
Eye corrosion	-	0.9954	99.54%
Eye irritation	-	0.9529	95.29%
Skin irritation	-	0.7038	70.38%
Skin corrosion	-	0.8678	86.78%
Ames mutagenesis	+	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7692	76.92%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8418	84.18%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8333	83.33%
Acute Oral Toxicity (c)	III	0.4801	48.01%
Estrogen receptor binding	+	0.8817	88.17%
Androgen receptor binding	+	0.8414	84.14%
Thyroid receptor binding	+	0.6845	68.45%
Glucocorticoid receptor binding	+	0.8066	80.66%
Aromatase binding	+	0.7205	72.05%
PPAR gamma	+	0.8303	83.03%
Honey bee toxicity	-	0.8601	86.01%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.3861	38.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL255	P29275	Adenosine A2b receptor	99.06%	98.59%
CHEMBL240	Q12809	HERG	97.73%	89.76%
CHEMBL1914	P06276	Butyrylcholinesterase	96.70%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.41%	91.11%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	95.31%	93.24%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.47%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.80%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.52%	89.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	89.71%	85.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.42%	94.45%
CHEMBL3524	P56524	Histone deacetylase 4	88.99%	92.97%
CHEMBL4302	P08183	P-glycoprotein 1	88.61%	92.98%
CHEMBL1952	P04818	Thymidylate synthase	88.31%	93.53%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.08%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	88.05%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.92%	85.14%
CHEMBL2535	P11166	Glucose transporter	87.69%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.41%	99.23%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	87.29%	96.39%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	87.24%	96.47%
CHEMBL1781	P11387	DNA topoisomerase I	86.30%	97.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.12%	88.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.62%	96.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.15%	93.10%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	83.55%	85.00%
CHEMBL3553	P29597	Tyrosine-protein kinase TYK2	83.12%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.02%	90.08%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.87%	80.96%
CHEMBL226	P30542	Adenosine A1 receptor	82.85%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.54%	94.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.33%	93.81%
CHEMBL1951	P21397	Monoamine oxidase A	81.62%	91.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.56%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.41%	93.99%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.33%	89.34%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.83%	82.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.28%	95.56%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.24%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14428509
• LOTUS: LTS0061717
• wikiData: Q105160475