Eutypellazine R

Details

• Internal ID: ced8fa0e-cd1a-418c-ade7-3a394975dbfc
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
• IUPAC Name: (1R,11R,14S,15S)-15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4,6,8,16,18-pentaene-2,12-dione
• InChI: InChI=1S/C20H20N2O3S2/c1-26-19-10-12-6-3-4-8-14(12)21(19)17(24)20(27-2)11-13-7-5-9-15(23)16(13)22(20)18(19)25/h3-9,15-16,23H,10-11H2,1-2H3/t15-,16-,19+,20+/m0/s1
• InChI Key: VMAQUOXNRYDJGR-XAMWDVODSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀N₂O₃S₂
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.09153485 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9485	94.85%
Caco-2	+	0.6307	63.07%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6173	61.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9123	91.23%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7649	76.49%
BSEP inhibitior	+	0.6780	67.80%
P-glycoprotein inhibitior	-	0.6633	66.33%
P-glycoprotein substrate	-	0.6494	64.94%
CYP3A4 substrate	+	0.6144	61.44%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.7776	77.76%
CYP3A4 inhibition	-	0.5482	54.82%
CYP2C9 inhibition	+	0.6239	62.39%
CYP2C19 inhibition	+	0.5422	54.22%
CYP2D6 inhibition	-	0.7670	76.70%
CYP1A2 inhibition	+	0.5461	54.61%
CYP2C8 inhibition	-	0.7509	75.09%
CYP inhibitory promiscuity	+	0.7973	79.73%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5688	56.88%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9807	98.07%
Skin irritation	-	0.7582	75.82%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6648	66.48%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8485	84.85%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5696	56.96%
Acute Oral Toxicity (c)	III	0.5280	52.80%
Estrogen receptor binding	+	0.6037	60.37%
Androgen receptor binding	+	0.7068	70.68%
Thyroid receptor binding	+	0.6450	64.50%
Glucocorticoid receptor binding	+	0.6563	65.63%
Aromatase binding	+	0.5324	53.24%
PPAR gamma	+	0.5393	53.93%
Honey bee toxicity	-	0.8333	83.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9413	94.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.16%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.71%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.29%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	89.74%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.87%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	83.49%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.00%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.85%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591216
• LOTUS: LTS0198599
• wikiData: Q105288870