Piricyclamide 7005E1-M(O)

Details

• Internal ID: 235106ce-0446-4889-9855-69bf4d9b2f1f
• 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-methylsulfinylethyl)-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
• SMILES (Canonical): CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CO)CCS(=O)C)CC(=O)N)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)OCC=C(C)CCC=C(C)C)CC(=O)O
• SMILES (Isomeric): CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CO)CCS(=O)C)CC(=O)N)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)OC/C=C(/C)\CCC=C(C)C)CC(=O)O
• InChI: InChI=1S/C56H78N10O16S/c1-31(2)9-7-10-33(5)20-23-82-37-18-14-35(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(21-24-83(6)81)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-,83?/m0/s1
• InChI Key: GTLMUNVPVPGMMM-BHZAYHJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₇₈N₁₀O₁₆S
• Molecular Weight: 1179.30 g/mol
• Exact Mass: 1178.53179761 g/mol
• Topological Polar Surface Area (TPSA): 420.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): -1.47
• H-Bond Acceptor: 15
• H-Bond Donor: 12
• Rotatable Bonds: 19

Synonyms

• DTXSID801335044

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8885	88.85%
Caco-2	-	0.8654	86.54%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4174	41.74%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8336	83.36%
OATP1B3 inhibitior	+	0.9275	92.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9691	96.91%
P-glycoprotein inhibitior	+	0.7445	74.45%
P-glycoprotein substrate	+	0.8563	85.63%
CYP3A4 substrate	+	0.7341	73.41%
CYP2C9 substrate	-	0.5930	59.30%
CYP2D6 substrate	-	0.8247	82.47%
CYP3A4 inhibition	-	0.8244	82.44%
CYP2C9 inhibition	-	0.7821	78.21%
CYP2C19 inhibition	-	0.7972	79.72%
CYP2D6 inhibition	-	0.8404	84.04%
CYP1A2 inhibition	-	0.7910	79.10%
CYP2C8 inhibition	+	0.8098	80.98%
CYP inhibitory promiscuity	-	0.9597	95.97%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5562	55.62%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7589	75.89%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6861	68.61%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.6197	61.97%
skin sensitisation	-	0.8442	84.42%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6104	61.04%
Acute Oral Toxicity (c)	III	0.5889	58.89%
Estrogen receptor binding	+	0.7403	74.03%
Androgen receptor binding	+	0.7143	71.43%
Thyroid receptor binding	+	0.5885	58.85%
Glucocorticoid receptor binding	+	0.6340	63.40%
Aromatase binding	+	0.6524	65.24%
PPAR gamma	+	0.7521	75.21%
Honey bee toxicity	-	0.6872	68.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9717	97.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.34%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.32%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.21%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	98.08%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.47%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	96.10%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.76%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	94.80%	91.03%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	94.58%	82.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.30%	99.17%
CHEMBL4208	P20618	Proteasome component C5	92.91%	90.00%
CHEMBL4071	P08311	Cathepsin G	92.39%	94.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.13%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.07%	95.56%
CHEMBL1801	P00747	Plasminogen	89.69%	92.44%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	89.51%	96.69%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.79%	99.18%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.69%	97.64%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.26%	97.53%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.87%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.38%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.20%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.61%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.38%	86.33%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	85.29%	98.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	85.23%	99.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.45%	85.14%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.20%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.71%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.25%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.04%	95.89%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	82.78%	97.43%
CHEMBL3524	P56524	Histone deacetylase 4	82.74%	92.97%
CHEMBL2443	P49862	Kallikrein 7	82.46%	94.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.00%	95.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.91%	94.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.38%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684881
• LOTUS: LTS0066233
• wikiData: Q104203005