H-DL-Lys-DL-Asn-Gly-DL-Tyr-Gly-Gly-DL-Ser-Gly-DL-Asn-DL-Arg-DL-Trp-DL-Val-DL-His-DL-Cys-Gly-DL-Ala-Gly-DL-xiIle-DL-Val-Gly-al

Details

• Internal ID: 9eba341e-2834-487b-a03a-27f3b789e569
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-N-[5-carbamimidamido-1-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[[1-[[2-[[1-[[2-[[3-methyl-1-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
• InChI: InChI=1S/C85H129N29O24S/c1-8-44(6)71(84(138)114-69(42(2)3)82(136)93-24-25-115)112-68(125)38-97-72(126)45(7)103-64(121)35-101-77(131)60(40-139)111-79(133)56(28-48-32-92-41-102-48)110-83(137)70(43(4)5)113-81(135)55(27-47-31-95-52-16-10-9-14-50(47)52)109-78(132)53(17-13-23-94-85(90)91)107-80(134)58(30-62(89)119)105-67(124)37-100-76(130)59(39-116)106-65(122)34-96-63(120)33-98-74(128)54(26-46-18-20-49(117)21-19-46)104-66(123)36-99-75(129)57(29-61(88)118)108-73(127)51(87)15-11-12-22-86/h9-10,14,16,18-21,25,31-32,41-45,51,53-60,69-71,95,116-117,139H,8,11-13,15,17,22-24,26-30,33-40,86-87H2,1-7H3,(H2,88,118)(H2,89,119)(H,92,102)(H,93,136)(H,96,120)(H,97,126)(H,98,128)(H,99,129)(H,100,130)(H,101,131)(H,103,121)(H,104,123)(H,105,124)(H,106,122)(H,107,134)(H,108,127)(H,109,132)(H,110,137)(H,111,133)(H,112,125)(H,113,135)(H,114,138)(H4,90,91,94)
• InChI Key: PMLDSUSBRKQBNO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₅H₁₂₉N₂₉O₂₄S
• Molecular Weight: 1973.20 g/mol
• Exact Mass: 1971.9485973 g/mol
• Topological Polar Surface Area (TPSA): 856.00 Ų
• XlogP: -7.70
• Atomic LogP (AlogP): -11.78
• H-Bond Acceptor: 29
• H-Bond Donor: 31
• Rotatable Bonds: 63

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9736	97.36%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5681	56.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7992	79.92%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.6809	68.09%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9754	97.54%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8719	87.19%
CYP3A4 substrate	+	0.7482	74.82%
CYP2C9 substrate	-	0.6016	60.16%
CYP2D6 substrate	-	0.8165	81.65%
CYP3A4 inhibition	-	0.5511	55.11%
CYP2C9 inhibition	-	0.7874	78.74%
CYP2C19 inhibition	-	0.7610	76.10%
CYP2D6 inhibition	-	0.8561	85.61%
CYP1A2 inhibition	-	0.8468	84.68%
CYP2C8 inhibition	+	0.8552	85.52%
CYP inhibitory promiscuity	-	0.9071	90.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5838	58.38%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7796	77.96%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7130	71.30%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8487	84.87%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8313	83.13%
Acute Oral Toxicity (c)	III	0.5967	59.67%
Estrogen receptor binding	-	0.5878	58.78%
Androgen receptor binding	+	0.7331	73.31%
Thyroid receptor binding	+	0.8077	80.77%
Glucocorticoid receptor binding	+	0.8448	84.48%
Aromatase binding	+	0.8248	82.48%
PPAR gamma	+	0.7661	76.61%
Honey bee toxicity	-	0.6370	63.70%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7983	79.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.87%	97.23%
CHEMBL1255126	O15151	Protein Mdm4	99.71%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.50%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	98.40%	91.81%
CHEMBL2514	O95665	Neurotensin receptor 2	98.40%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	98.12%	91.38%
CHEMBL2535	P11166	Glucose transporter	98.03%	98.75%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	97.60%	85.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	97.44%	96.28%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	97.27%	98.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.04%	99.17%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	97.02%	88.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.92%	96.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.74%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.67%	88.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.67%	98.33%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.19%	88.42%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.13%	97.21%
CHEMBL3837	P07711	Cathepsin L	96.06%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.98%	94.45%
CHEMBL236	P41143	Delta opioid receptor	95.92%	99.35%
CHEMBL3176	O43603	Galanin receptor 2	95.71%	98.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.94%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.62%	95.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	94.50%	95.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.11%	90.08%
CHEMBL230	P35354	Cyclooxygenase-2	93.78%	89.63%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.43%	93.10%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.39%	96.90%
CHEMBL4801	P29466	Caspase-1	93.24%	96.85%
CHEMBL1937	Q92769	Histone deacetylase 2	93.22%	94.75%
CHEMBL1293287	P14735	Insulin-degrading enzyme	93.07%	88.10%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.13%	95.17%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	91.84%	82.86%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.44%	98.05%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.03%	91.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.18%	97.64%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	90.05%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	89.02%	95.38%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.85%	89.33%
CHEMBL4530	P00488	Coagulation factor XIII	86.93%	96.00%
CHEMBL227	P30556	Type-1 angiotensin II receptor	86.24%	99.53%
CHEMBL4581	P52732	Kinesin-like protein 1	85.95%	93.18%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.82%	85.49%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.64%	96.25%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.37%	86.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.60%	89.50%
CHEMBL249	P25103	Neurokinin 1 receptor	84.59%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.45%	96.95%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.36%	92.32%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	83.73%	95.48%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.95%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.70%	96.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.47%	95.56%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	81.67%	98.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.11%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.88%	82.38%
CHEMBL340	P08684	Cytochrome P450 3A4	80.22%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163049588
• LOTUS: LTS0225521
• wikiData: Q104195031