Piricyclamide 7005E1

Details

• Internal ID: e03fad1c-1aab-4d41-aa1f-4b5efbdb2cb4
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(3S,6S,9S,12S,15S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-9-[[4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]phenyl]methyl]-21-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-24-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-15-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-12-yl]acetic acid
• InChI: InChI=1S/C56H78N10O15S/c1-31(2)9-7-10-33(5)20-23-81-37-18-14-35(15-19-37)26-39-51(75)60-40(25-34-12-16-36(68)17-13-34)52(76)63-42(27-45(57)69)56(80)66-22-8-11-44(66)54(78)59-38(21-24-82-6)50(74)64-43(30-67)49(73)58-29-46(70)65-48(32(3)4)55(79)62-41(28-47(71)72)53(77)61-39/h9,12-20,32,38-44,48,67-68H,7-8,10-11,21-30H2,1-6H3,(H2,57,69)(H,58,73)(H,59,78)(H,60,75)(H,61,77)(H,62,79)(H,63,76)(H,64,74)(H,65,70)(H,71,72)/b33-20-/t38-,39-,40-,41-,42-,43-,44-,48-/m0/s1
• InChI Key: MBNLEZMNFKCZCT-LASRUHJTSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₇₈N₁₀O₁₅S
• Molecular Weight: 1163.30 g/mol
• Exact Mass: 1162.53688299 g/mol
• Topological Polar Surface Area (TPSA): 408.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): -0.49
• H-Bond Acceptor: 15
• H-Bond Donor: 12
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8215	82.15%
Caco-2	-	0.8655	86.55%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5612	56.12%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8317	83.17%
OATP1B3 inhibitior	+	0.9227	92.27%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9677	96.77%
P-glycoprotein inhibitior	+	0.7454	74.54%
P-glycoprotein substrate	+	0.8524	85.24%
CYP3A4 substrate	+	0.7336	73.36%
CYP2C9 substrate	+	0.6044	60.44%
CYP2D6 substrate	-	0.8297	82.97%
CYP3A4 inhibition	-	0.9077	90.77%
CYP2C9 inhibition	-	0.8656	86.56%
CYP2C19 inhibition	-	0.8742	87.42%
CYP2D6 inhibition	-	0.8860	88.60%
CYP1A2 inhibition	-	0.8808	88.08%
CYP2C8 inhibition	+	0.8259	82.59%
CYP inhibitory promiscuity	-	0.9567	95.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5369	53.69%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.8986	89.86%
Skin irritation	-	0.7634	76.34%
Skin corrosion	-	0.9215	92.15%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6826	68.26%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.6072	60.72%
skin sensitisation	-	0.8669	86.69%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5969	59.69%
Estrogen receptor binding	+	0.7508	75.08%
Androgen receptor binding	+	0.7057	70.57%
Thyroid receptor binding	+	0.5700	57.00%
Glucocorticoid receptor binding	+	0.6258	62.58%
Aromatase binding	+	0.6525	65.25%
PPAR gamma	+	0.7394	73.94%
Honey bee toxicity	-	0.6795	67.95%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9624	96.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.28%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.59%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	97.55%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.91%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.55%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	96.20%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.37%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	94.03%	82.38%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.38%	97.43%
CHEMBL4071	P08311	Cathepsin G	93.13%	94.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.40%	99.15%
CHEMBL226	P30542	Adenosine A1 receptor	91.81%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.49%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.46%	91.03%
CHEMBL4208	P20618	Proteasome component C5	91.28%	90.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	91.21%	96.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.31%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.36%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.45%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.00%	90.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.96%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.57%	100.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	86.43%	99.09%
CHEMBL1801	P00747	Plasminogen	86.18%	92.44%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	85.29%	98.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.89%	99.18%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.89%	94.62%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.48%	95.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.13%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.11%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.01%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.73%	86.33%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.48%	97.53%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.46%	97.14%
CHEMBL4447	Q9Y337	Kallikrein 5	80.55%	87.50%
CHEMBL2443	P49862	Kallikrein 7	80.53%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.38%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684880
• LOTUS: LTS0130665
• wikiData: Q104203004