Eutypellazine Q

Details

• Internal ID: 519ddce2-a66a-40e5-8563-d37f257cc01e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (1R,4S,5S,11R,14S,15R,16R,19R)-5,15-dihydroxy-11-methylsulfanyl-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosa-6,8-diene-2,12,18-trione
• InChI: InChI=1S/C19H20N2O5S3/c1-27-18-6-8-3-2-4-10(22)13(8)20(18)17(26)19-7-9-11(23)5-12(28-29-19)15(24)14(9)21(19)16(18)25/h2-4,9-10,12-15,22,24H,5-7H2,1H3/t9-,10-,12+,13-,14-,15-,18+,19+/m0/s1
• InChI Key: RTWDWWJIQROCSO-XRRZBRONSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀N₂O₅S₃
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.05343526 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL4740196

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8712	87.12%
Caco-2	-	0.7113	71.13%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6142	61.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8872	88.72%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5669	56.69%
P-glycoprotein inhibitior	-	0.6702	67.02%
P-glycoprotein substrate	+	0.5987	59.87%
CYP3A4 substrate	+	0.6529	65.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8441	84.41%
CYP3A4 inhibition	-	0.8194	81.94%
CYP2C9 inhibition	-	0.6581	65.81%
CYP2C19 inhibition	-	0.6566	65.66%
CYP2D6 inhibition	-	0.8546	85.46%
CYP1A2 inhibition	-	0.7047	70.47%
CYP2C8 inhibition	+	0.4671	46.71%
CYP inhibitory promiscuity	-	0.6839	68.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5706	57.06%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9774	97.74%
Skin irritation	-	0.7471	74.71%
Skin corrosion	-	0.9134	91.34%
Ames mutagenesis	-	0.6428	64.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5671	56.71%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8312	83.12%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.7359	73.59%
Acute Oral Toxicity (c)	III	0.5379	53.79%
Estrogen receptor binding	+	0.5611	56.11%
Androgen receptor binding	+	0.7390	73.90%
Thyroid receptor binding	-	0.6287	62.87%
Glucocorticoid receptor binding	+	0.6490	64.90%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5802	58.02%
Honey bee toxicity	-	0.6968	69.68%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9165	91.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.89%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.25%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.80%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.12%	85.14%
CHEMBL4208	P20618	Proteasome component C5	89.17%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.58%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.84%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.69%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.78%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.50%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.92%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.78%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591215
• LOTUS: LTS0190736
• wikiData: Q105245463