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]-9,12,19,23-tetramethyl-14,21,28,31-tetraoxo-29-propan-2-yl-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide

Details

• Internal ID: 5e1b728e-a18f-475c-96c4-f947ebafe1ec
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 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]-9,12,19,23-tetramethyl-14,21,28,31-tetraoxo-29-propan-2-yl-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide
• SMILES (Canonical): CC1C2=NC(=C(O2)C)C3=C(C=CC(=N3)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C4=NC(=CS4)C(=O)NC(C(=O)NCC5=NC(=C(O5)C)C(=O)NC(C6=NC(=CS6)C(=O)N1)C)C(C)C
• SMILES (Isomeric): CC1C2=NC(=C(O2)C)C3=C(C=CC(=N3)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C4=NC(=CS4)C(=O)NC(C(=O)NCC5=NC(=C(O5)C)C(=O)NC(C6=NC(=CS6)C(=O)N1)C)C(C)C
• InChI: InChI=1S/C42H43N13O10S2/c1-15(2)28-38(62)44-12-27-53-30(22(9)64-27)39(63)49-20(7)41-51-25(13-66-41)36(60)48-19(6)40-55-29(21(8)65-40)31-23(42-52-26(14-67-42)37(61)54-28)10-11-24(50-31)35(59)47-18(5)34(58)46-17(4)33(57)45-16(3)32(43)56/h10-11,13-15,19-20,28H,3-5,12H2,1-2,6-9H3,(H2,43,56)(H,44,62)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,63)(H,54,61)
• InChI Key: GQPGNOKIVRVCQB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₃N₁₃O₁₀S₂
• Molecular Weight: 954.00 g/mol
• Exact Mass: 953.26972697 g/mol
• Topological Polar Surface Area (TPSA): 394.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 17
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8493	84.93%
Caco-2	-	0.8572	85.72%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5908	59.08%
OATP2B1 inhibitior	-	0.7111	71.11%
OATP1B1 inhibitior	+	0.8597	85.97%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.9223	92.23%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9162	91.62%
P-glycoprotein inhibitior	+	0.7487	74.87%
P-glycoprotein substrate	+	0.8300	83.00%
CYP3A4 substrate	+	0.7102	71.02%
CYP2C9 substrate	+	0.5958	59.58%
CYP2D6 substrate	-	0.8857	88.57%
CYP3A4 inhibition	-	0.8675	86.75%
CYP2C9 inhibition	-	0.6714	67.14%
CYP2C19 inhibition	-	0.6582	65.82%
CYP2D6 inhibition	-	0.9191	91.91%
CYP1A2 inhibition	-	0.6696	66.96%
CYP2C8 inhibition	+	0.7608	76.08%
CYP inhibitory promiscuity	-	0.8442	84.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5624	56.24%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.8995	89.95%
Skin irritation	-	0.7723	77.23%
Skin corrosion	-	0.9196	91.96%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7229	72.29%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5216	52.16%
skin sensitisation	-	0.8372	83.72%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7824	78.24%
Acute Oral Toxicity (c)	III	0.5934	59.34%
Estrogen receptor binding	+	0.7543	75.43%
Androgen receptor binding	+	0.7596	75.96%
Thyroid receptor binding	+	0.6511	65.11%
Glucocorticoid receptor binding	+	0.6250	62.50%
Aromatase binding	+	0.7072	70.72%
PPAR gamma	+	0.7332	73.32%
Honey bee toxicity	-	0.6939	69.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7230	72.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	97.71%	93.03%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	97.28%	96.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.41%	95.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.25%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.24%	81.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.89%	95.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.64%	83.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.43%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.20%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.78%	94.00%
CHEMBL3384	Q16512	Protein kinase N1	89.97%	80.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.93%	90.71%
CHEMBL2581	P07339	Cathepsin D	89.17%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.99%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.46%	87.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.51%	91.24%
CHEMBL4208	P20618	Proteasome component C5	85.51%	90.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.56%	97.53%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.73%	95.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.71%	85.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.48%	90.24%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.15%	95.50%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	83.08%	88.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.04%	96.67%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.92%	82.86%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.45%	93.00%
CHEMBL261	P00915	Carbonic anhydrase I	82.34%	96.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.13%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.06%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.70%	91.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.50%	96.47%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.10%	97.47%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.08%	88.42%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.75%	93.10%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.17%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10260292
• LOTUS: LTS0185365
• wikiData: Q104167393