(2S)-2-[[(3S,6S)-3-benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

Details

• Internal ID: 3ee98a58-bec6-4ef0-8460-8bd1c18aeec4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(3S,6S)-3-benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
• InChI: InChI=1S/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t25?,26-,30?,31?,32-,33-,34?/m0/s1
• InChI Key: RAUPUVQHUFXDQT-GMWKSTDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₂N₁₀O₉
• Molecular Weight: 851.00 g/mol
• Exact Mass: 850.47012359 g/mol
• Topological Polar Surface Area (TPSA): 300.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 9
• H-Bond Donor: 10
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5568	55.68%
Caco-2	-	0.8722	87.22%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5362	53.62%
OATP2B1 inhibitior	-	0.5730	57.30%
OATP1B1 inhibitior	+	0.8331	83.31%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9287	92.87%
P-glycoprotein inhibitior	+	0.7522	75.22%
P-glycoprotein substrate	+	0.8865	88.65%
CYP3A4 substrate	+	0.7305	73.05%
CYP2C9 substrate	+	0.6063	60.63%
CYP2D6 substrate	-	0.8418	84.18%
CYP3A4 inhibition	-	0.5815	58.15%
CYP2C9 inhibition	-	0.7549	75.49%
CYP2C19 inhibition	-	0.7876	78.76%
CYP2D6 inhibition	-	0.8912	89.12%
CYP1A2 inhibition	-	0.8895	88.95%
CYP2C8 inhibition	+	0.7214	72.14%
CYP inhibitory promiscuity	-	0.9714	97.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6131	61.31%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9103	91.03%
Skin irritation	-	0.7693	76.93%
Skin corrosion	-	0.9290	92.90%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6644	66.44%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5163	51.63%
skin sensitisation	-	0.8650	86.50%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6195	61.95%
Acute Oral Toxicity (c)	III	0.6258	62.58%
Estrogen receptor binding	+	0.8121	81.21%
Androgen receptor binding	+	0.7255	72.55%
Thyroid receptor binding	+	0.5884	58.84%
Glucocorticoid receptor binding	+	0.5531	55.31%
Aromatase binding	+	0.6079	60.79%
PPAR gamma	+	0.7538	75.38%
Honey bee toxicity	-	0.7598	75.98%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9004	90.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.58%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.77%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.27%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.54%	97.09%
CHEMBL236	P41143	Delta opioid receptor	94.98%	99.35%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.76%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.56%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.37%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.25%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.93%	93.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.86%	97.64%
CHEMBL1293287	P14735	Insulin-degrading enzyme	91.71%	88.10%
CHEMBL4072	P07858	Cathepsin B	91.52%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.97%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.87%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.84%	100.00%
CHEMBL4616	Q92847	Ghrelin receptor	89.35%	92.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.22%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.92%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.71%	96.47%
CHEMBL204	P00734	Thrombin	86.18%	96.01%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.06%	92.67%
CHEMBL221	P23219	Cyclooxygenase-1	86.04%	90.17%
CHEMBL2535	P11166	Glucose transporter	85.39%	98.75%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.20%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.98%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	84.77%	96.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.97%	95.50%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.89%	88.42%
CHEMBL268	P43235	Cathepsin K	83.69%	96.85%
CHEMBL3837	P07711	Cathepsin L	83.22%	96.61%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.20%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.03%	82.69%
CHEMBL2514	O95665	Neurotensin receptor 2	81.61%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.18%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.98%	96.37%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 133562454
• LOTUS: LTS0100308
• wikiData: Q105232888