(14S,17Z,24R,31Z)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-31-ethylidene-14-[(1R)-1-hydroxyethyl]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide

Details

• Internal ID: d97b20f1-1791-4f08-a39a-917fabb2a29f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (14S,17Z,24R,31Z)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-31-ethylidene-14-[(1R)-1-hydroxyethyl]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide
• InChI: InChI=1S/C54H52N16O15S2/c1-12-14-31-51-69-37(27(10)85-51)48(81)70-52(82-11)54-66-33(19-87-54)44(77)62-29(13-2)50-68-36(26(9)84-50)47(80)59-23(6)42(75)60-24(7)49-64-32(17-83-49)38-28(53-65-34(18-86-53)45(78)67-35(25(8)71)46(79)63-31)15-16-30(61-38)43(76)58-22(5)41(74)57-21(4)40(73)56-20(3)39(55)72/h13-19,25,35,52,71H,3-7,12H2,1-2,8-11H3,(H2,55,72)(H,56,73)(H,57,74)(H,58,76)(H,59,80)(H,60,75)(H,62,77)(H,63,79)(H,67,78)(H,70,81)/b29-13-,31-14-/t25-,35+,52-/m1/s1
• InChI Key: YLAOQAUAEMFVRM-YWNPJIHSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₅₂N₁₆O₁₅S₂
• Molecular Weight: 1229.20 g/mol
• Exact Mass: 1228.32394736 g/mol
• Topological Polar Surface Area (TPSA): 508.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 23
• H-Bond Donor: 11
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6913	69.13%
Caco-2	-	0.8579	85.79%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4801	48.01%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8233	82.33%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9503	95.03%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.8269	82.69%
CYP3A4 substrate	+	0.7450	74.50%
CYP2C9 substrate	-	0.6112	61.12%
CYP2D6 substrate	-	0.8633	86.33%
CYP3A4 inhibition	-	0.7240	72.40%
CYP2C9 inhibition	-	0.7512	75.12%
CYP2C19 inhibition	-	0.6764	67.64%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	-	0.5802	58.02%
CYP2C8 inhibition	+	0.8452	84.52%
CYP inhibitory promiscuity	-	0.7742	77.42%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8525	85.25%
Carcinogenicity (trinary)	Non-required	0.5976	59.76%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7811	78.11%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6828	68.28%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.5392	53.92%
skin sensitisation	-	0.8420	84.20%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7225	72.25%
Acute Oral Toxicity (c)	III	0.5872	58.72%
Estrogen receptor binding	+	0.6164	61.64%
Androgen receptor binding	+	0.7760	77.60%
Thyroid receptor binding	+	0.7255	72.55%
Glucocorticoid receptor binding	+	0.7513	75.13%
Aromatase binding	+	0.7586	75.86%
PPAR gamma	+	0.7586	75.86%
Honey bee toxicity	-	0.6210	62.10%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8266	82.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2243	O00519	Anandamide amidohydrolase	97.18%	97.53%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	96.50%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.90%	89.34%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.84%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.23%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.42%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	91.41%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.54%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.50%	86.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.04%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.06%	91.24%
CHEMBL4040	P28482	MAP kinase ERK2	86.48%	83.82%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.46%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.41%	94.45%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.30%	91.38%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	85.81%	96.47%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.03%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.47%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.98%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL1628481	P35414	Apelin receptor	83.12%	97.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.86%	96.21%
CHEMBL1937	Q92769	Histone deacetylase 2	82.78%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.69%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.64%	97.25%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.60%	96.67%
CHEMBL4208	P20618	Proteasome component C5	80.41%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584958
• LOTUS: LTS0109608
• wikiData: Q77379016