(3S,6R,9S,12S)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

Details

• Internal ID: 9044bc98-bd7c-4b73-82ed-c2d8ac3f91fa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6R,9S,12S)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• InChI: InChI=1S/C32H46N4O7/c1-4-20(2)28-32(41)36-17-9-8-11-25(36)31(40)33-23(10-6-5-7-12-26(37)27-19-43-27)29(38)34-24(30(39)35-28)18-21-13-15-22(42-3)16-14-21/h13-16,20,23-25,27-28H,4-12,17-19H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t20-,23-,24+,25-,27-,28-/m0/s1
• InChI Key: WANLLPADDCXPGO-NYCRRLSRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆N₄O₇
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.33664982 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8306	83.06%
Caco-2	-	0.8285	82.85%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4802	48.02%
OATP2B1 inhibitior	-	0.5688	56.88%
OATP1B1 inhibitior	+	0.8538	85.38%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8814	88.14%
BSEP inhibitior	+	0.9658	96.58%
P-glycoprotein inhibitior	+	0.8260	82.60%
P-glycoprotein substrate	+	0.8000	80.00%
CYP3A4 substrate	+	0.6950	69.50%
CYP2C9 substrate	-	0.5906	59.06%
CYP2D6 substrate	-	0.7827	78.27%
CYP3A4 inhibition	+	0.6200	62.00%
CYP2C9 inhibition	-	0.7669	76.69%
CYP2C19 inhibition	-	0.7524	75.24%
CYP2D6 inhibition	-	0.8192	81.92%
CYP1A2 inhibition	-	0.8735	87.35%
CYP2C8 inhibition	+	0.5456	54.56%
CYP inhibitory promiscuity	-	0.9278	92.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5911	59.11%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9428	94.28%
Skin irritation	-	0.7756	77.56%
Skin corrosion	-	0.9374	93.74%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3724	37.24%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5160	51.60%
skin sensitisation	-	0.8859	88.59%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6457	64.57%
Acute Oral Toxicity (c)	III	0.6355	63.55%
Estrogen receptor binding	+	0.7963	79.63%
Androgen receptor binding	+	0.6090	60.90%
Thyroid receptor binding	-	0.5286	52.86%
Glucocorticoid receptor binding	+	0.7125	71.25%
Aromatase binding	+	0.5751	57.51%
PPAR gamma	+	0.6681	66.81%
Honey bee toxicity	-	0.8319	83.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6024	60.24%
Fish aquatic toxicity	-	0.3961	39.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.59%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.96%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.81%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.24%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	93.45%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.21%	95.56%
CHEMBL325	Q13547	Histone deacetylase 1	92.69%	95.92%
CHEMBL220	P22303	Acetylcholinesterase	91.29%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.07%	99.17%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.78%	96.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.64%	90.71%
CHEMBL3524	P56524	Histone deacetylase 4	89.82%	92.97%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.23%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.03%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.16%	93.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.48%	99.18%
CHEMBL4616	Q92847	Ghrelin receptor	85.28%	92.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.54%	82.38%
CHEMBL1902	P62942	FK506-binding protein 1A	84.36%	97.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.35%	90.08%
CHEMBL1801	P00747	Plasminogen	83.74%	92.44%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.34%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.33%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	83.32%	95.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.24%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.11%	85.14%
CHEMBL4208	P20618	Proteasome component C5	82.81%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.32%	92.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.12%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.72%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.88%	92.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.79%	94.00%
CHEMBL2443	P49862	Kallikrein 7	80.21%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12917728
• LOTUS: LTS0253080
• wikiData: Q105300333