(2S)-2-[[(3S,6R,9S,12S,15S)-3-benzyl-6-[2-(2-formamidophenyl)-2-oxo-ethyl]-9-isobutyl-7-methyl-2,5,8,11,14-pentaoxo-12-sec-butyl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methyl-pentanoic acid

Details

• Internal ID: 75227462-c00c-4f28-b28d-74e400471d76
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S)-2-[[(3S,6R,9S,12S,15S)-3-benzyl-12-butan-2-yl-6-[2-(2-formamidophenyl)-2-oxoethyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
• InChI: InChI=1S/C46H66N8O10/c1-8-28(5)38-43(60)50-35(23-27(3)4)44(61)54(7)36(25-37(56)31-19-13-14-20-32(31)48-26-55)42(59)49-34(24-30-17-11-10-12-18-30)40(57)47-22-16-15-21-33(41(58)52-38)51-46(64)53-39(45(62)63)29(6)9-2/h10-14,17-20,26-29,33-36,38-39H,8-9,15-16,21-25H2,1-7H3,(H,47,57)(H,48,55)(H,49,59)(H,50,60)(H,52,58)(H,62,63)(H2,51,53,64)/t28?,29?,33-,34-,35-,36+,38-,39-/m0/s1
• InChI Key: FYTATIUQMKHZFF-LXMGIZMMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₆N₈O₁₀
• Molecular Weight: 891.10 g/mol
• Exact Mass: 890.49019033 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7650	76.50%
Caco-2	-	0.8712	87.12%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7003	70.03%
OATP2B1 inhibitior	-	0.5690	56.90%
OATP1B1 inhibitior	+	0.8249	82.49%
OATP1B3 inhibitior	+	0.9170	91.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9526	95.26%
P-glycoprotein inhibitior	+	0.7631	76.31%
P-glycoprotein substrate	+	0.8345	83.45%
CYP3A4 substrate	+	0.7032	70.32%
CYP2C9 substrate	-	0.6019	60.19%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	+	0.5082	50.82%
CYP2C9 inhibition	-	0.7479	74.79%
CYP2C19 inhibition	-	0.7293	72.93%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.9178	91.78%
CYP2C8 inhibition	+	0.6879	68.79%
CYP inhibitory promiscuity	-	0.9046	90.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6544	65.44%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9104	91.04%
Skin irritation	-	0.7944	79.44%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4013	40.13%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5481	54.81%
skin sensitisation	-	0.8870	88.70%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6610	66.10%
Estrogen receptor binding	+	0.8285	82.85%
Androgen receptor binding	+	0.6858	68.58%
Thyroid receptor binding	+	0.5922	59.22%
Glucocorticoid receptor binding	+	0.6087	60.87%
Aromatase binding	+	0.6245	62.45%
PPAR gamma	+	0.7956	79.56%
Honey bee toxicity	-	0.7442	74.42%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9695	96.95%

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%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.87%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.54%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	97.54%	93.00%
CHEMBL4040	P28482	MAP kinase ERK2	97.37%	83.82%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.02%	88.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.46%	95.56%
CHEMBL4072	P07858	Cathepsin B	91.80%	93.67%
CHEMBL226	P30542	Adenosine A1 receptor	91.14%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.73%	93.56%
CHEMBL268	P43235	Cathepsin K	89.84%	96.85%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.65%	97.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.68%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.57%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.34%	93.03%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.68%	95.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.67%	90.08%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.32%	89.50%
CHEMBL3202	P48147	Prolyl endopeptidase	85.78%	90.65%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	85.74%	85.83%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.34%	97.14%
CHEMBL4208	P20618	Proteasome component C5	84.99%	90.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.81%	100.00%
CHEMBL2535	P11166	Glucose transporter	83.63%	98.75%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.43%	98.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.38%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.26%	88.56%
CHEMBL4616	Q92847	Ghrelin receptor	82.60%	92.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.45%	90.71%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.21%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16728562
• LOTUS: LTS0171125
• wikiData: Q105105945