H-DL-Thr-DL-Asn-DL-Pro-DL-Pro-DL-Ala-DL-Pro-DL-Thr-DL-Cys-DL-Thr-DL-aThr-NH2

Details

• Internal ID: b7f32339-e18f-4dbe-b03a-5875a7e31c20
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 1-[1-[4-amino-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]-N-[1-[2-[[(3R)-1-[[1-[[(3R)-1-[[(3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CC(C(C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C)C(=O)N3CCCC3C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)N)N)O
• SMILES (Isomeric): C[C@H](C(C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C)C(=O)N3CCCC3C(=O)NC([C@@H](C)O)C(=O)NC(CS)C(=O)NC([C@@H](C)O)C(=O)NC([C@H](C)O)C(=O)N)N)O
• InChI: InChI=1S/C41H68N12O15S/c1-17(45-34(61)24-9-7-13-52(24)41(68)26-11-8-14-53(26)40(67)22(15-27(42)58)46-36(63)28(43)18(2)54)39(66)51-12-6-10-25(51)35(62)50-30(20(4)56)37(64)47-23(16-69)33(60)49-31(21(5)57)38(65)48-29(19(3)55)32(44)59/h17-26,28-31,54-57,69H,6-16,43H2,1-5H3,(H2,42,58)(H2,44,59)(H,45,61)(H,46,63)(H,47,64)(H,48,65)(H,49,60)(H,50,62)/t17?,18-,19+,20-,21-,22?,23?,24?,25?,26?,28?,29?,30?,31?/m1/s1
• InChI Key: DDANCFZIEHSLSJ-XYMUKPEBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈N₁₂O₁₅S
• Molecular Weight: 1001.10 g/mol
• Exact Mass: 1000.46478068 g/mol
• Topological Polar Surface Area (TPSA): 430.00 Ų
• XlogP: -6.80
• Atomic LogP (AlogP): -7.97
• H-Bond Acceptor: 17
• H-Bond Donor: 14
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6889	68.89%
Caco-2	-	0.8589	85.89%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5875	58.75%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8946	89.46%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8606	86.06%
P-glycoprotein inhibitior	+	0.7398	73.98%
P-glycoprotein substrate	+	0.7583	75.83%
CYP3A4 substrate	+	0.6680	66.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7756	77.56%
CYP3A4 inhibition	-	0.8286	82.86%
CYP2C9 inhibition	-	0.9187	91.87%
CYP2C19 inhibition	-	0.8738	87.38%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	-	0.9161	91.61%
CYP2C8 inhibition	-	0.6417	64.17%
CYP inhibitory promiscuity	-	0.9713	97.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6031	60.31%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.8986	89.86%
Skin irritation	-	0.7778	77.78%
Skin corrosion	-	0.9159	91.59%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3646	36.46%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6782	67.82%
skin sensitisation	-	0.8899	88.99%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6610	66.10%
Acute Oral Toxicity (c)	III	0.6481	64.81%
Estrogen receptor binding	+	0.7905	79.05%
Androgen receptor binding	+	0.6591	65.91%
Thyroid receptor binding	-	0.4921	49.21%
Glucocorticoid receptor binding	-	0.4672	46.72%
Aromatase binding	+	0.7009	70.09%
PPAR gamma	+	0.7586	75.86%
Honey bee toxicity	-	0.8185	81.85%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.8546	85.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.78%	98.33%
CHEMBL2581	P07339	Cathepsin D	98.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.22%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	97.65%	89.63%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.39%	88.42%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.15%	98.24%
CHEMBL2514	O95665	Neurotensin receptor 2	95.94%	100.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	95.76%	92.38%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	95.66%	95.52%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.44%	93.10%
CHEMBL4801	P29466	Caspase-1	95.15%	96.85%
CHEMBL4123	P30989	Neurotensin receptor 1	94.78%	96.67%
CHEMBL4040	P28482	MAP kinase ERK2	94.26%	83.82%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.14%	94.66%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.81%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.26%	97.64%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	92.27%	96.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.49%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	91.12%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.60%	96.47%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	90.35%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.72%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.59%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	89.59%	95.38%
CHEMBL204	P00734	Thrombin	89.59%	96.01%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	89.56%	95.27%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.47%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.23%	95.89%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	88.66%	97.79%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.64%	90.08%
CHEMBL4208	P20618	Proteasome component C5	88.13%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.98%	90.71%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	87.63%	98.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.47%	96.21%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	87.38%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.24%	97.25%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.08%	99.18%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	85.55%	97.43%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.34%	95.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.27%	95.56%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.85%	97.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.62%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.16%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.03%	96.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	83.92%	93.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.49%	97.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.39%	93.00%
CHEMBL3176	O43603	Galanin receptor 2	83.16%	98.89%
CHEMBL5500	Q92831	Histone acetyltransferase PCAF	82.98%	91.96%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.88%	91.03%
CHEMBL3468	P55210	Caspase-7	82.55%	95.68%
CHEMBL321	P14780	Matrix metalloproteinase 9	82.44%	92.12%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.39%	97.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.33%	93.03%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.31%	98.77%
CHEMBL5028	O14672	ADAM10	82.00%	97.50%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	81.66%	96.67%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.99%	99.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.95%	95.89%
CHEMBL3784	Q09472	Histone acetyltransferase p300	80.73%	93.33%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.49%	99.29%
CHEMBL301	P24941	Cyclin-dependent kinase 2	80.13%	91.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588371
• LOTUS: LTS0045706
• wikiData: Q104976180