H-DL-Pyr-DL-Gln-DL-Asp-DL-Tyr(SO3H)-DL-xiThr-Gly-DL-Ser-DL-His-DL-Phe-DL-Asp-DL-Phe-NH2

Details

• Internal ID: 5e8afaf2-5a86-4682-a911-42bbbb99a45d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[[5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-[[1-[[1-[[2-[[1-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
• SMILES (Canonical): CC(C(C(=O)NCC(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5)O
• SMILES (Isomeric): CC(C(C(=O)NCC(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5)O
• InChI: InChI=1S/C60H75N15O23S/c1-30(77)50(75-58(92)40(22-33-12-14-35(15-13-33)98-99(95,96)97)71-57(91)43(25-49(83)84)73-53(87)37(16-18-45(61)78)68-52(86)36-17-19-46(79)66-36)60(94)64-27-47(80)67-44(28-76)59(93)72-41(23-34-26-63-29-65-34)55(89)70-39(21-32-10-6-3-7-11-32)54(88)74-42(24-48(81)82)56(90)69-38(51(62)85)20-31-8-4-2-5-9-31/h2-15,26,29-30,36-44,50,76-77H,16-25,27-28H2,1H3,(H2,61,78)(H2,62,85)(H,63,65)(H,64,94)(H,66,79)(H,67,80)(H,68,86)(H,69,90)(H,70,89)(H,71,91)(H,72,93)(H,73,87)(H,74,88)(H,75,92)(H,81,82)(H,83,84)(H,95,96,97)
• InChI Key: ZFVKLVHLBMBQLR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₇₅N₁₅O₂₃S
• Molecular Weight: 1406.40 g/mol
• Exact Mass: 1405.48809487 g/mol
• Topological Polar Surface Area (TPSA): 622.00 Ų
• XlogP: -5.30
• Atomic LogP (AlogP): -7.31
• H-Bond Acceptor: 21
• H-Bond Donor: 19
• Rotatable Bonds: 40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6553	65.53%
Caco-2	-	0.8656	86.56%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4586	45.86%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8128	81.28%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.8828	88.28%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9450	94.50%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8266	82.66%
CYP3A4 substrate	+	0.7308	73.08%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.7282	72.82%
CYP2C9 inhibition	-	0.7599	75.99%
CYP2C19 inhibition	-	0.7608	76.08%
CYP2D6 inhibition	-	0.8515	85.15%
CYP1A2 inhibition	-	0.8319	83.19%
CYP2C8 inhibition	+	0.7731	77.31%
CYP inhibitory promiscuity	-	0.8080	80.80%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.5392	53.92%
Carcinogenicity (trinary)	Non-required	0.5947	59.47%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7711	77.11%
Skin corrosion	-	0.9145	91.45%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6866	68.66%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.6039	60.39%
skin sensitisation	-	0.8456	84.56%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8812	88.12%
Acute Oral Toxicity (c)	III	0.5684	56.84%
Estrogen receptor binding	+	0.5521	55.21%
Androgen receptor binding	+	0.7198	71.98%
Thyroid receptor binding	+	0.7472	74.72%
Glucocorticoid receptor binding	+	0.7869	78.69%
Aromatase binding	+	0.7629	76.29%
PPAR gamma	+	0.7055	70.55%
Honey bee toxicity	-	0.7121	71.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.3860	38.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.63%	83.82%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.13%	97.64%
CHEMBL1255126	O15151	Protein Mdm4	98.19%	90.20%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.03%	97.23%
CHEMBL221	P23219	Cyclooxygenase-1	98.00%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.88%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.30%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	96.75%	95.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.64%	97.09%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.04%	88.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.26%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.06%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.97%	99.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.21%	94.66%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.82%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.80%	93.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.94%	98.33%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	92.47%	100.00%
CHEMBL2535	P11166	Glucose transporter	92.44%	98.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.44%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.08%	97.14%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	91.88%	95.52%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	91.33%	98.94%
CHEMBL3729	P22748	Carbonic anhydrase IV	91.09%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.05%	90.08%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.65%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.14%	95.89%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.09%	91.81%
CHEMBL255	P29275	Adenosine A2b receptor	90.08%	98.59%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.04%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.38%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.81%	99.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.57%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	86.26%	94.45%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	85.91%	82.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.16%	99.15%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	84.93%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	84.26%	100.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.22%	96.25%
CHEMBL5028	O14672	ADAM10	83.59%	97.50%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.80%	82.86%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.72%	86.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.59%	89.33%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	81.31%	88.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.11%	90.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.97%	88.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.80%	95.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.57%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163094472
• LOTUS: LTS0190195
• wikiData: Q105374806