(2S,3S)-7-oxa-5-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-amine

Details

• Internal ID: 7ffcbccb-a1e1-454e-83b4-772bc2fbc633
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: (2S,3S)-7-oxa-5-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-amine
• InChI: InChI=1S/C14H17N3OS/c15-11-7-19-8-18-17-6-5-10-9-3-1-2-4-12(9)16-13(10)14(11)17/h1-4,11,14,16H,5-8,15H2/t11-,14+/m1/s1
• InChI Key: SFAMFXNCPDEYGA-RISCZKNCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇N₃OS
• Molecular Weight: 275.37 g/mol
• Exact Mass: 275.10923335 g/mol
• Topological Polar Surface Area (TPSA): 79.60 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	+	0.7904	79.04%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5619	56.19%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9232	92.32%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5620	56.20%
P-glycoprotein inhibitior	-	0.9485	94.85%
P-glycoprotein substrate	-	0.6452	64.52%
CYP3A4 substrate	+	0.5635	56.35%
CYP2C9 substrate	-	0.5894	58.94%
CYP2D6 substrate	+	0.4451	44.51%
CYP3A4 inhibition	+	0.5381	53.81%
CYP2C9 inhibition	-	0.7551	75.51%
CYP2C19 inhibition	-	0.6592	65.92%
CYP2D6 inhibition	-	0.7816	78.16%
CYP1A2 inhibition	-	0.5051	50.51%
CYP2C8 inhibition	+	0.5388	53.88%
CYP inhibitory promiscuity	-	0.6086	60.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5490	54.90%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.9978	99.78%
Skin irritation	-	0.7210	72.10%
Skin corrosion	-	0.9111	91.11%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8118	81.18%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8358	83.58%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8354	83.54%
Acute Oral Toxicity (c)	III	0.6151	61.51%
Estrogen receptor binding	+	0.5959	59.59%
Androgen receptor binding	+	0.6204	62.04%
Thyroid receptor binding	-	0.4902	49.02%
Glucocorticoid receptor binding	+	0.5553	55.53%
Aromatase binding	-	0.6709	67.09%
PPAR gamma	+	0.6384	63.84%
Honey bee toxicity	-	0.8637	86.37%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	-	0.4315	43.15%

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	96.86%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	95.36%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.16%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.57%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.26%	94.45%
CHEMBL3384	Q16512	Protein kinase N1	91.86%	80.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.71%	88.56%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	86.18%	96.42%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.20%	95.48%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.95%	89.00%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	81.70%	85.00%
CHEMBL2581	P07339	Cathepsin D	80.88%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.79%	94.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.61%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3009848
• LOTUS: LTS0061118
• wikiData: Q105251645