N(1)Gly-DL-Asn-DL-Trp-DL-His-Gly-DL-Gly(Ac)-DL-Ala-DL-Pro-DL-Asp(1)-DL-Trp-DL-Phe-DL-Phe-DL-Asn-DL-Tyr-DL-Tyr-DL-Trp-OH

Details

• Internal ID: 03b8838a-d4f3-48aa-9973-09dc608db798
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-acetyl-18-(2-amino-2-oxoethyl)-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES (Canonical): CC1C(=O)N2CCCC2C(=O)NC(CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(=O)C)CC3=CN=CN3)CC4=CNC5=CC=CC=C54)CC(=O)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CC9=CC=CC=C9)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
• SMILES (Isomeric): CC1C(=O)N2CCCC2C(=O)NC(CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(=O)C)CC3=CN=CN3)CC4=CNC5=CC=CC=C54)CC(=O)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CC9=CC=CC=C9)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
• InChI: InChI=1S/C103H113N23O23/c1-54-102(147)126-35-15-26-83(126)100(145)123-81(46-86(132)110-51-87(133)114-79(44-84(104)130)97(142)119-77(41-61-48-108-70-24-13-10-21-67(61)70)96(141)121-78(43-63-50-106-53-112-63)90(135)111-52-88(134)125-89(55(2)127)101(146)113-54)99(144)120-76(40-60-47-107-69-23-12-9-20-66(60)69)95(140)117-72(36-56-16-5-3-6-17-56)91(136)115-73(37-57-18-7-4-8-19-57)93(138)122-80(45-85(105)131)98(143)118-74(38-58-27-31-64(128)32-28-58)92(137)116-75(39-59-29-33-65(129)34-30-59)94(139)124-82(103(148)149)42-62-49-109-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,47-50,53-54,72-83,89,107-109,128-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,131)(H,106,112)(H,110,132)(H,111,135)(H,113,146)(H,114,133)(H,115,136)(H,116,137)(H,117,140)(H,118,143)(H,119,142)(H,120,144)(H,121,141)(H,122,138)(H,123,145)(H,124,139)(H,125,134)(H,148,149)
• InChI Key: QEHKVSXORDXCMU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₃H₁₁₃N₂₃O₂₃
• Molecular Weight: 2041.10 g/mol
• Exact Mass: 2040.84132178 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): -2.12
• H-Bond Acceptor: 23
• H-Bond Donor: 24
• Rotatable Bonds: 36

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7287	72.87%
Caco-2	-	0.8629	86.29%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5241	52.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8085	80.85%
OATP1B3 inhibitior	+	0.9329	93.29%
MATE1 inhibitior	-	0.9409	94.09%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9696	96.96%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8818	88.18%
CYP3A4 substrate	+	0.7583	75.83%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	-	0.7989	79.89%
CYP2C9 inhibition	-	0.8660	86.60%
CYP2C19 inhibition	-	0.8213	82.13%
CYP2D6 inhibition	-	0.9094	90.94%
CYP1A2 inhibition	-	0.8777	87.77%
CYP2C8 inhibition	+	0.8494	84.94%
CYP inhibitory promiscuity	-	0.6599	65.99%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5940	59.40%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.8060	80.60%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7167	71.67%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5809	58.09%
skin sensitisation	-	0.8998	89.98%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.6299	62.99%
Acute Oral Toxicity (c)	III	0.5859	58.59%
Estrogen receptor binding	-	0.5836	58.36%
Androgen receptor binding	+	0.7143	71.43%
Thyroid receptor binding	+	0.8260	82.60%
Glucocorticoid receptor binding	+	0.8527	85.27%
Aromatase binding	+	0.8274	82.74%
PPAR gamma	+	0.7725	77.25%
Honey bee toxicity	-	0.6363	63.63%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6449	64.49%
Fish aquatic toxicity	-	0.3846	38.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.93%	98.95%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.66%	97.64%
CHEMBL1951	P21397	Monoamine oxidase A	99.46%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.37%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	99.00%	90.20%
CHEMBL4040	P28482	MAP kinase ERK2	98.98%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.72%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.68%	85.14%
CHEMBL3310	Q96DB2	Histone deacetylase 11	98.26%	88.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	98.01%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.80%	95.89%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.01%	91.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.73%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.68%	94.45%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.66%	96.31%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.68%	88.42%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.23%	97.23%
CHEMBL259	P32245	Melanocortin receptor 4	92.11%	95.38%
CHEMBL2535	P11166	Glucose transporter	92.10%	98.75%
CHEMBL255	P29275	Adenosine A2b receptor	91.94%	98.59%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	91.46%	95.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.32%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.85%	99.15%
CHEMBL3202	P48147	Prolyl endopeptidase	90.64%	90.65%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.59%	98.24%
CHEMBL4644	P41968	Melanocortin receptor 3	89.84%	99.52%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.19%	95.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.18%	92.29%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.58%	96.25%
CHEMBL3837	P07711	Cathepsin L	88.50%	96.61%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.32%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.40%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.03%	97.14%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.65%	82.38%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.63%	83.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.39%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.77%	97.09%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	85.72%	99.09%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	85.55%	96.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.49%	99.17%
CHEMBL3524	P56524	Histone deacetylase 4	85.20%	92.97%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	85.19%	91.43%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.39%	94.66%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.32%	98.33%
CHEMBL2821	P00748	Coagulation factor XII	83.66%	96.21%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.37%	97.33%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.20%	96.39%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	82.93%	97.43%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.78%	93.03%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.61%	100.00%
CHEMBL1921	P47901	Vasopressin V1b receptor	82.43%	92.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.52%	92.12%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.48%	99.18%
CHEMBL2514	O95665	Neurotensin receptor 2	81.44%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.23%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.15%	86.33%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	81.02%	85.83%
CHEMBL1795185	Q58F21	Bromodomain testis-specific protein	80.42%	89.76%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	80.31%	96.67%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.08%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163061914
• LOTUS: LTS0272443
• wikiData: Q104195733