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

Details

• Internal ID: 28bba40b-422f-4664-851c-7c3ee7d1c2fa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: [(3S,6R,9R,12R,15S,18S,21S,23R)-6-[4-(diaminomethylideneamino)butyl]-18-[2-[(4-hydroxybenzoyl)amino]ethyl]-12-(hydroxymethyl)-9-(2-methylpropyl)-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/c1-21(2)17-29-37(59)47-27(9-7-8-15-46-42(43)44)35(57)52-33(23(5)6)41(63)53-19-26(67-68(64,65)66)18-31(53)39(61)48-28(14-16-45-34(56)24-10-12-25(55)13-11-24)36(58)51-32(22(3)4)40(62)50-30(20-54)38(60)49-29/h10-13,21-23,26-33,54-55H,7-9,14-20H2,1-6H3,(H,45,56)(H,47,59)(H,48,61)(H,49,60)(H,50,62)(H,51,58)(H,52,57)(H4,43,44,46)(H,64,65,66)/t26-,27-,28+,29-,30-,31+,32+,33+/m1/s1
• InChI Key: XLSMHHQDTOPZHN-CAKXLAGLSA-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	+	0.7469	74.69%
Caco-2	-	0.8646	86.46%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4044	40.44%
OATP2B1 inhibitior	-	0.7157	71.57%
OATP1B1 inhibitior	+	0.8234	82.34%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.7246	72.46%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8862	88.62%
P-glycoprotein inhibitior	+	0.7437	74.37%
P-glycoprotein substrate	+	0.9175	91.75%
CYP3A4 substrate	+	0.7047	70.47%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8289	82.89%
CYP3A4 inhibition	-	0.9470	94.70%
CYP2C9 inhibition	-	0.7749	77.49%
CYP2C19 inhibition	-	0.7432	74.32%
CYP2D6 inhibition	-	0.8652	86.52%
CYP1A2 inhibition	-	0.7774	77.74%
CYP2C8 inhibition	+	0.6913	69.13%
CYP inhibitory promiscuity	-	0.9684	96.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5921	59.21%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.9023	90.23%
Skin irritation	-	0.7600	76.00%
Skin corrosion	-	0.9099	90.99%
Ames mutagenesis	-	0.5828	58.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6761	67.61%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5353	53.53%
skin sensitisation	-	0.8286	82.86%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5298	52.98%
Acute Oral Toxicity (c)	III	0.5665	56.65%
Estrogen receptor binding	+	0.8059	80.59%
Androgen receptor binding	+	0.6758	67.58%
Thyroid receptor binding	+	0.5711	57.11%
Glucocorticoid receptor binding	+	0.5666	56.66%
Aromatase binding	+	0.6642	66.42%
PPAR gamma	+	0.7925	79.25%
Honey bee toxicity	-	0.7732	77.32%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7623	76.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.09%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.56%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.21%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.88%	90.71%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	94.80%	88.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	94.79%	85.31%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	93.82%	89.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.46%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.33%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.94%	96.90%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.69%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.28%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	88.94%	97.79%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.47%	90.08%
CHEMBL2514	O95665	Neurotensin receptor 2	87.27%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.21%	95.83%
CHEMBL340	P08684	Cytochrome P450 3A4	86.48%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.74%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.66%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	85.37%	83.82%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.05%	92.86%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.92%	92.88%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.50%	94.66%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.26%	95.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.76%	96.25%
CHEMBL1937	Q92769	Histone deacetylase 2	83.74%	94.75%
CHEMBL4072	P07858	Cathepsin B	83.66%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.31%	95.89%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	82.13%	94.01%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.85%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.13%	94.33%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.97%	96.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.75%	95.50%
CHEMBL4581	P52732	Kinesin-like protein 1	80.46%	93.18%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	80.32%	81.58%
CHEMBL226	P30542	Adenosine A1 receptor	80.13%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10772308
• LOTUS: LTS0271583
• wikiData: Q105330326