(2S)-2-amino-N-[(1S,11S,14S,17S,20S,23S,33S)-23-benzyl-14-methyl-17-(2-methylpropyl)-12,15,18,21,24-pentaoxo-2,13,16,19,22,25-hexazaheptacyclo[18.11.1.11,22.12,9.03,8.026,31.025,33]tetratriaconta-3,5,7,9(34),26,28,30-heptaen-11-yl]-3-phenylpropanamide

Details

• Internal ID: 55c232a5-53fe-49ca-a1f4-55aeee3c5156
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S)-2-amino-N-[(1S,11S,14S,17S,20S,23S,33S)-23-benzyl-14-methyl-17-(2-methylpropyl)-12,15,18,21,24-pentaoxo-2,13,16,19,22,25-hexazaheptacyclo[18.11.1.11,22.12,9.03,8.026,31.025,33]tetratriaconta-3,5,7,9(34),26,28,30-heptaen-11-yl]-3-phenylpropanamide
• InChI: InChI=1S/C49H52N8O6/c1-28(2)22-36-45(61)54-38-26-49(34-19-11-13-21-40(34)56-47(63)41(57(46(38)62)48(49)56)24-31-16-8-5-9-17-31)55-27-32(33-18-10-12-20-39(33)55)25-37(44(60)51-29(3)42(58)52-36)53-43(59)35(50)23-30-14-6-4-7-15-30/h4-21,27-29,35-38,41,48H,22-26,50H2,1-3H3,(H,51,60)(H,52,58)(H,53,59)(H,54,61)/t29-,35-,36-,37-,38-,41-,48+,49-/m0/s1
• InChI Key: OPQHNERZELMQDK-ISTYLNHASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₅₂N₈O₆
• Molecular Weight: 849.00 g/mol
• Exact Mass: 848.40098141 g/mol
• Topological Polar Surface Area (TPSA): 188.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9678	96.78%
Caco-2	-	0.8629	86.29%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5007	50.07%
OATP2B1 inhibitior	-	0.5730	57.30%
OATP1B1 inhibitior	+	0.8474	84.74%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.6658	66.58%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9876	98.76%
P-glycoprotein inhibitior	+	0.8015	80.15%
P-glycoprotein substrate	+	0.8985	89.85%
CYP3A4 substrate	+	0.7241	72.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7899	78.99%
CYP3A4 inhibition	-	0.6360	63.60%
CYP2C9 inhibition	-	0.6430	64.30%
CYP2C19 inhibition	-	0.6363	63.63%
CYP2D6 inhibition	-	0.8607	86.07%
CYP1A2 inhibition	-	0.7174	71.74%
CYP2C8 inhibition	+	0.6901	69.01%
CYP inhibitory promiscuity	-	0.6474	64.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5480	54.80%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9175	91.75%
Skin irritation	-	0.7970	79.70%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.5408	54.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.8500	85.00%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.7160	71.60%
skin sensitisation	-	0.8741	87.41%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7006	70.06%
Acute Oral Toxicity (c)	III	0.5449	54.49%
Estrogen receptor binding	+	0.8307	83.07%
Androgen receptor binding	+	0.7459	74.59%
Thyroid receptor binding	+	0.6872	68.72%
Glucocorticoid receptor binding	+	0.7218	72.18%
Aromatase binding	+	0.5819	58.19%
PPAR gamma	+	0.7867	78.67%
Honey bee toxicity	-	0.7302	73.02%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8148	81.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.40%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.80%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.47%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.09%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.22%	97.25%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.45%	97.64%
CHEMBL217	P14416	Dopamine D2 receptor	92.20%	95.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.73%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	89.41%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.94%	96.47%
CHEMBL4072	P07858	Cathepsin B	88.54%	93.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.17%	93.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.37%	91.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.12%	97.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.86%	98.33%
CHEMBL1914	P06276	Butyrylcholinesterase	85.67%	95.00%
CHEMBL3384	Q16512	Protein kinase N1	85.39%	80.71%
CHEMBL2327	P21452	Neurokinin 2 receptor	85.28%	98.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.84%	85.11%
CHEMBL236	P41143	Delta opioid receptor	84.65%	99.35%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.34%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.99%	90.71%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.66%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.30%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.22%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.34%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.98%	95.89%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.92%	96.33%
CHEMBL299	P17252	Protein kinase C alpha	81.77%	98.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.33%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.07%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.86%	86.33%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.69%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.41%	100.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.24%	88.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162915077
• LOTUS: LTS0259537
• wikiData: Q105196503