cyclo[Dab(Bz(4-OH))(Bz(4-OH))-D-Val-Ser-D-Ile-D-hArg-Val-Hyp(SO3H)(SO3H)]

Details

• Internal ID: 417112f4-7d8b-489e-a402-679547a9e9d1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: [(3S,6R,9R,12S,15R,18S,21S,23R)-9-[(2R)-butan-2-yl]-6-[4-(diaminomethylideneamino)butyl]-18-[2-[(4-hydroxybenzoyl)amino]ethyl]-12-(hydroxymethyl)-2,5,8,11,14,17,20-heptaoxo-3,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-23-yl] hydrogen sulfate
• InChI: InChI=1S/C42H67N11O14S/c1-7-23(6)33-40(62)48-27(10-8-9-16-46-42(43)44)35(57)51-32(22(4)5)41(63)53-19-26(67-68(64,65)66)18-30(53)38(60)47-28(15-17-45-34(56)24-11-13-25(55)14-12-24)36(58)50-31(21(2)3)39(61)49-29(20-54)37(59)52-33/h11-14,21-23,26-33,54-55H,7-10,15-20H2,1-6H3,(H,45,56)(H,47,60)(H,48,62)(H,49,61)(H,50,58)(H,51,57)(H,52,59)(H4,43,44,46)(H,64,65,66)/t23-,26-,27-,28+,29+,30+,31-,32+,33-/m1/s1
• InChI Key: RZHQTIDWVZLRBC-UJAYXUTDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₇N₁₁O₁₄S
• Molecular Weight: 982.10 g/mol
• Exact Mass: 981.45896703 g/mol
• Topological Polar Surface Area (TPSA): 401.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -2.98
• H-Bond Acceptor: 14
• H-Bond Donor: 12
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8241	82.41%
Caco-2	-	0.8656	86.56%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.3858	38.58%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8044	80.44%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.7246	72.46%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8918	89.18%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.9111	91.11%
CYP3A4 substrate	+	0.7043	70.43%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8289	82.89%
CYP3A4 inhibition	-	0.9487	94.87%
CYP2C9 inhibition	-	0.7616	76.16%
CYP2C19 inhibition	-	0.7319	73.19%
CYP2D6 inhibition	-	0.8600	86.00%
CYP1A2 inhibition	-	0.7676	76.76%
CYP2C8 inhibition	+	0.6987	69.87%
CYP inhibitory promiscuity	-	0.9659	96.59%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.5916	59.16%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.9021	90.21%
Skin irritation	-	0.7597	75.97%
Skin corrosion	-	0.9096	90.96%
Ames mutagenesis	-	0.5528	55.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6627	66.27%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5147	51.47%
skin sensitisation	-	0.8292	82.92%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5278	52.78%
Acute Oral Toxicity (c)	III	0.5637	56.37%
Estrogen receptor binding	+	0.8127	81.27%
Androgen receptor binding	+	0.6665	66.65%
Thyroid receptor binding	+	0.5750	57.50%
Glucocorticoid receptor binding	+	0.5700	57.00%
Aromatase binding	+	0.6732	67.32%
PPAR gamma	+	0.7941	79.41%
Honey bee toxicity	-	0.7695	76.95%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8113	81.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.92%	98.95%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	97.17%	88.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.74%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.64%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.87%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.59%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.97%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.47%	97.29%
CHEMBL2996	Q05655	Protein kinase C delta	91.01%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.80%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.69%	99.17%
CHEMBL202	P00374	Dihydrofolate reductase	90.53%	89.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.43%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.61%	96.90%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.29%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.64%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.58%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.47%	94.66%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.18%	95.83%
CHEMBL255	P29275	Adenosine A2b receptor	86.45%	98.59%
CHEMBL2443	P49862	Kallikrein 7	86.34%	94.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	86.17%	96.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.88%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.47%	95.89%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	85.04%	94.36%
CHEMBL340	P08684	Cytochrome P450 3A4	83.90%	91.19%
CHEMBL2514	O95665	Neurotensin receptor 2	83.90%	100.00%
CHEMBL261	P00915	Carbonic anhydrase I	83.66%	96.76%
CHEMBL1937	Q92769	Histone deacetylase 2	83.14%	94.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.11%	92.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.67%	94.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.57%	89.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.31%	89.62%
CHEMBL226	P30542	Adenosine A1 receptor	81.86%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.95%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	80.79%	98.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.14%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105911
• LOTUS: LTS0247597
• wikiData: Q105248393