(4S)-4-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]prop-2-enoylamino]-5-[[(2R)-1-[[(2S,3S)-3-methyl-1-oxo-1-(1-sulfanylethenylamino)pentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

Details

• Internal ID: 40afcc6f-4c9c-403d-88bc-79fe0e31ef33
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (4S)-4-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]prop-2-enoylamino]-5-[[(2R)-1-[[(2S,3S)-3-methyl-1-oxo-1-(1-sulfanylethenylamino)pentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C80H128N20O21S4/c1-15-43(12)65(79(120)87-45(14)125)99-76(117)57(39-124)96-72(113)52(27-28-63(105)106)92-66(107)44(13)86-68(109)48(16-2)89-73(114)53(30-40(6)7)93-70(111)50(18-4)91-75(116)56(38-123)97-78(119)64(42(10)11)98-62(104)36-84-60(102)34-82-59(101)33-83-61(103)35-85-77(118)58-26-23-29-100(58)80(121)55(31-41(8)9)95-71(112)51(19-5)90-74(115)54(32-46-24-21-20-22-25-46)94-69(110)49(17-3)88-67(108)47(81)37-122/h20-22,24-25,40-43,47-58,64-65,122-125H,13-19,23,26-39,81H2,1-12H3,(H,82,101)(H,83,103)(H,84,102)(H,85,118)(H,86,109)(H,87,120)(H,88,108)(H,89,114)(H,90,115)(H,91,116)(H,92,107)(H,93,111)(H,94,110)(H,95,112)(H,96,113)(H,97,119)(H,98,104)(H,99,117)(H,105,106)/t43-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,64-,65-/m0/s1
• InChI Key: JGGHZZDYVUZKDW-JVZLEVGOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₀H₁₂₈N₂₀O₂₁S₄
• Molecular Weight: 1834.30 g/mol
• Exact Mass: 1832.8445759 g/mol
• Topological Polar Surface Area (TPSA): 611.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -3.93
• H-Bond Acceptor: 25
• H-Bond Donor: 24
• Rotatable Bonds: 56

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7077	70.77%
Caco-2	-	0.8598	85.98%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5258	52.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8411	84.11%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9655	96.55%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8496	84.96%
CYP3A4 substrate	+	0.7378	73.78%
CYP2C9 substrate	-	0.6021	60.21%
CYP2D6 substrate	-	0.8243	82.43%
CYP3A4 inhibition	-	0.7711	77.11%
CYP2C9 inhibition	-	0.7662	76.62%
CYP2C19 inhibition	-	0.6304	63.04%
CYP2D6 inhibition	-	0.9003	90.03%
CYP1A2 inhibition	-	0.7810	78.10%
CYP2C8 inhibition	+	0.7374	73.74%
CYP inhibitory promiscuity	-	0.8272	82.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5970	59.70%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7573	75.73%
Skin corrosion	-	0.9146	91.46%
Ames mutagenesis	-	0.7478	74.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6958	69.58%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6679	66.79%
skin sensitisation	-	0.8391	83.91%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8813	88.13%
Acute Oral Toxicity (c)	III	0.6043	60.43%
Estrogen receptor binding	+	0.5303	53.03%
Androgen receptor binding	+	0.7054	70.54%
Thyroid receptor binding	+	0.7089	70.89%
Glucocorticoid receptor binding	+	0.7943	79.43%
Aromatase binding	+	0.7845	78.45%
PPAR gamma	+	0.7741	77.41%
Honey bee toxicity	-	0.7298	72.98%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9865	98.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.99%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.59%	98.33%
CHEMBL4801	P29466	Caspase-1	99.47%	96.85%
CHEMBL221	P23219	Cyclooxygenase-1	99.26%	90.17%
CHEMBL2514	O95665	Neurotensin receptor 2	98.67%	100.00%
CHEMBL3837	P07711	Cathepsin L	98.54%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	98.31%	98.10%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.08%	95.52%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.92%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.71%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.63%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	97.01%	83.82%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.77%	88.42%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.99%	98.24%
CHEMBL4123	P30989	Neurotensin receptor 1	95.94%	96.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.90%	82.69%
CHEMBL220	P22303	Acetylcholinesterase	95.00%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.99%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.92%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.69%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	92.67%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	92.52%	96.03%
CHEMBL1255126	O15151	Protein Mdm4	92.11%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.90%	95.56%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	91.79%	96.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.38%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	91.29%	96.37%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.53%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.13%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	89.62%	89.63%
CHEMBL1873	P00750	Tissue-type plasminogen activator	89.09%	93.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.99%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.73%	93.03%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.33%	83.14%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.28%	96.67%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.77%	97.23%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	86.69%	89.33%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	86.51%	82.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.98%	82.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.10%	93.00%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	85.08%	92.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.15%	90.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.84%	91.81%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	83.78%	98.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.61%	95.89%
CHEMBL4072	P07858	Cathepsin B	83.48%	93.67%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	83.20%	97.50%
CHEMBL5028	O14672	ADAM10	82.46%	97.50%
CHEMBL204	P00734	Thrombin	81.62%	96.01%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.24%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.01%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.97%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.53%	90.00%
CHEMBL3468	P55210	Caspase-7	80.35%	95.68%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.34%	98.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.19%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16132433
• LOTUS: LTS0060345
• wikiData: Q105127332