2-[[3-Butan-2-yl-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

Details

• Internal ID: cbac514b-2476-4e53-8012-9226bf8fa75e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[3-butan-2-yl-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
• InChI: InChI=1S/C45H68N10O9/c1-6-28(4)37-40(59)48-25-11-10-15-32(51-45(64)52-34(43(62)63)16-12-26-49-44(46)47)38(57)53-36(27(2)3)41(60)50-33(23-19-29-13-8-7-9-14-29)42(61)55(5)35(39(58)54-37)24-20-30-17-21-31(56)22-18-30/h7-9,13-14,17-18,21-22,27-28,32-37,56H,6,10-12,15-16,19-20,23-26H2,1-5H3,(H,48,59)(H,50,60)(H,53,57)(H,54,58)(H,62,63)(H4,46,47,49)(H2,51,52,64)
• InChI Key: ZAPKLLKIVMKJFJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₈N₁₀O₉
• Molecular Weight: 893.10 g/mol
• Exact Mass: 892.51707378 g/mol
• Topological Polar Surface Area (TPSA): 300.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 9
• H-Bond Donor: 10
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6614	66.14%
Caco-2	-	0.8724	87.24%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Lysosomes	0.4041	40.41%
OATP2B1 inhibitior	-	0.7102	71.02%
OATP1B1 inhibitior	+	0.8260	82.60%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8969	89.69%
P-glycoprotein inhibitior	+	0.7494	74.94%
P-glycoprotein substrate	+	0.8761	87.61%
CYP3A4 substrate	+	0.7303	73.03%
CYP2C9 substrate	+	0.6063	60.63%
CYP2D6 substrate	-	0.8418	84.18%
CYP3A4 inhibition	-	0.6110	61.10%
CYP2C9 inhibition	-	0.7631	76.31%
CYP2C19 inhibition	-	0.7647	76.47%
CYP2D6 inhibition	-	0.8733	87.33%
CYP1A2 inhibition	-	0.8706	87.06%
CYP2C8 inhibition	+	0.7158	71.58%
CYP inhibitory promiscuity	-	0.9708	97.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6284	62.84%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9068	90.68%
Skin irritation	-	0.7699	76.99%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6837	68.37%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5288	52.88%
skin sensitisation	-	0.8557	85.57%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7310	73.10%
Acute Oral Toxicity (c)	III	0.6261	62.61%
Estrogen receptor binding	+	0.8189	81.89%
Androgen receptor binding	+	0.7229	72.29%
Thyroid receptor binding	+	0.5992	59.92%
Glucocorticoid receptor binding	+	0.5906	59.06%
Aromatase binding	+	0.6140	61.40%
PPAR gamma	+	0.7731	77.31%
Honey bee toxicity	-	0.7579	75.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9349	93.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.32%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	96.74%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.95%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.89%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.38%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.00%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.98%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.98%	93.00%
CHEMBL236	P41143	Delta opioid receptor	93.28%	99.35%
CHEMBL4072	P07858	Cathepsin B	91.46%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.02%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	89.87%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.47%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.61%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.56%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.41%	94.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.36%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	87.81%	96.67%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	87.43%	92.67%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.31%	95.00%
CHEMBL2535	P11166	Glucose transporter	85.79%	98.75%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.63%	88.42%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.42%	100.00%
CHEMBL268	P43235	Cathepsin K	84.26%	96.85%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.61%	95.50%
CHEMBL2514	O95665	Neurotensin receptor 2	83.43%	100.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.20%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.10%	100.00%
CHEMBL204	P00734	Thrombin	82.90%	96.01%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.70%	96.47%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.66%	93.03%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.33%	96.37%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.24%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74976119
• LOTUS: LTS0148016
• wikiData: Q104202253