Poh 1

Details

• Internal ID: 9c83629e-71d8-4fce-b75b-61bc785514a4
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C41H67N13O17S/c1-17(55)30(44)39(69)48-21(9-11-29(61)62)35(65)52-32(19(3)57)41(71)54-13-5-7-25(54)38(68)47-20(8-10-26(42)58)34(64)50-23(16-72)37(67)49-22(14-27(43)59)36(66)51-31(18(2)56)40(70)46-15-28(60)53-12-4-6-24(53)33(45)63/h17-25,30-32,55-57,72H,4-16,44H2,1-3H3,(H2,42,58)(H2,43,59)(H2,45,63)(H,46,70)(H,47,68)(H,48,69)(H,49,67)(H,50,64)(H,51,66)(H,52,65)(H,61,62)/t17-,18+,19-,20?,21?,22?,23?,24?,25?,30?,31?,32?/m1/s1
• InChI Key: VQUWZPAMNLOCKJ-CMMHUCOGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₇N₁₃O₁₇S
• Molecular Weight: 1046.10 g/mol
• Exact Mass: 1045.44985889 g/mol
• Topological Polar Surface Area (TPSA): 499.00 Ų
• XlogP: -10.80
• Atomic LogP (AlogP): -9.12
• H-Bond Acceptor: 18
• H-Bond Donor: 16
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7667	76.67%
Caco-2	-	0.8602	86.02%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5900	59.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8713	87.13%
OATP1B3 inhibitior	+	0.9302	93.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8104	81.04%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.7437	74.37%
CYP3A4 substrate	+	0.6918	69.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7985	79.85%
CYP3A4 inhibition	-	0.9208	92.08%
CYP2C9 inhibition	-	0.9362	93.62%
CYP2C19 inhibition	-	0.8714	87.14%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	-	0.8950	89.50%
CYP2C8 inhibition	+	0.4441	44.41%
CYP inhibitory promiscuity	-	0.9676	96.76%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6111	61.11%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.7767	77.67%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4155	41.55%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6157	61.57%
skin sensitisation	-	0.8928	89.28%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8121	81.21%
Acute Oral Toxicity (c)	III	0.6011	60.11%
Estrogen receptor binding	+	0.7606	76.06%
Androgen receptor binding	+	0.6789	67.89%
Thyroid receptor binding	-	0.4870	48.70%
Glucocorticoid receptor binding	-	0.4708	47.08%
Aromatase binding	+	0.7033	70.33%
PPAR gamma	+	0.7075	70.75%
Honey bee toxicity	-	0.8109	81.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.7958	79.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.83%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.45%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.92%	98.33%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.74%	95.52%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	97.49%	98.24%
CHEMBL221	P23219	Cyclooxygenase-1	97.43%	90.17%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.40%	92.38%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.90%	94.66%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	96.78%	98.94%
CHEMBL2514	O95665	Neurotensin receptor 2	96.78%	100.00%
CHEMBL4123	P30989	Neurotensin receptor 1	96.73%	96.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.20%	93.10%
CHEMBL4801	P29466	Caspase-1	96.13%	96.85%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.96%	88.42%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	95.85%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.67%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	95.28%	89.63%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.08%	96.67%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.91%	96.03%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.80%	97.43%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.49%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.86%	95.17%
CHEMBL3176	O43603	Galanin receptor 2	91.15%	98.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.10%	90.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.86%	97.64%
CHEMBL340	P08684	Cytochrome P450 3A4	90.83%	91.19%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.63%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.57%	93.56%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	90.52%	99.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.42%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.97%	82.69%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.59%	82.38%
CHEMBL259	P32245	Melanocortin receptor 4	89.55%	95.38%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.54%	97.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.35%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.25%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.91%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.47%	100.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	88.38%	98.77%
CHEMBL236	P41143	Delta opioid receptor	87.49%	99.35%
CHEMBL1255126	O15151	Protein Mdm4	87.36%	90.20%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	87.05%	97.79%
CHEMBL1873	P00750	Tissue-type plasminogen activator	86.95%	93.33%
CHEMBL5500	Q92831	Histone acetyltransferase PCAF	85.76%	91.96%
CHEMBL3468	P55210	Caspase-7	85.72%	95.68%
CHEMBL237	P41145	Kappa opioid receptor	85.63%	98.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.42%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.34%	90.71%
CHEMBL220	P22303	Acetylcholinesterase	84.94%	94.45%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.06%	95.27%
CHEMBL4208	P20618	Proteasome component C5	83.58%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.35%	95.89%
CHEMBL2319	P06870	Kallikrein 1	83.34%	90.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.24%	94.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.79%	94.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.25%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.17%	91.81%
CHEMBL3018	Q9Y5Y6	Matriptase	82.04%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.94%	99.23%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.86%	82.05%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.48%	99.00%
CHEMBL5028	O14672	ADAM10	81.31%	97.50%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	81.16%	98.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.01%	95.50%
CHEMBL4071	P08311	Cathepsin G	80.58%	94.64%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.51%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586453
• LOTUS: LTS0167435
• wikiData: Q77506746