H-Tyr-Ala(imidazol-2-yl)-Ile-Phe-Asn-Asp-Ile-Lys-OH

Details

• Internal ID: ddc99ad4-049f-45b1-a614-896d0c520b19
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC2=NC=CN2)NC(=O)C(CC3=CC=C(C=C3)O)N
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=NC=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
• InChI: InChI=1S/C50H72N12O13/c1-5-27(3)41(48(72)56-33(50(74)75)14-10-11-19-51)62-47(71)37(26-40(65)66)59-45(69)35(24-38(53)64)58-44(68)34(23-29-12-8-7-9-13-29)60-49(73)42(28(4)6-2)61-46(70)36(25-39-54-20-21-55-39)57-43(67)32(52)22-30-15-17-31(63)18-16-30/h7-9,12-13,15-18,20-21,27-28,32-37,41-42,63H,5-6,10-11,14,19,22-26,51-52H2,1-4H3,(H2,53,64)(H,54,55)(H,56,72)(H,57,67)(H,58,68)(H,59,69)(H,60,73)(H,61,70)(H,62,71)(H,65,66)(H,74,75)/t27-,28-,32-,33-,34-,35-,36-,37-,41-,42-/m0/s1
• InChI Key: FCZMCLDNOIUFGZ-NTMJSNKUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₂N₁₂O₁₃
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.53418040 g/mol
• Topological Polar Surface Area (TPSA): 422.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -1.48
• H-Bond Acceptor: 14
• H-Bond Donor: 14
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9222	92.22%
Caco-2	-	0.8706	87.06%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5114	51.14%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8713	87.13%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9809	98.09%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9734	97.34%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.8420	84.20%
CYP3A4 substrate	+	0.6861	68.61%
CYP2C9 substrate	-	0.5966	59.66%
CYP2D6 substrate	-	0.8217	82.17%
CYP3A4 inhibition	-	0.8666	86.66%
CYP2C9 inhibition	-	0.7822	78.22%
CYP2C19 inhibition	-	0.7818	78.18%
CYP2D6 inhibition	-	0.8884	88.84%
CYP1A2 inhibition	-	0.8906	89.06%
CYP2C8 inhibition	+	0.7179	71.79%
CYP inhibitory promiscuity	-	0.7815	78.15%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6331	63.31%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8985	89.85%
Skin irritation	-	0.8077	80.77%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6874	68.74%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5702	57.02%
skin sensitisation	-	0.8801	88.01%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9373	93.73%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7484	74.84%
Acute Oral Toxicity (c)	III	0.6364	63.64%
Estrogen receptor binding	+	0.7721	77.21%
Androgen receptor binding	+	0.7600	76.00%
Thyroid receptor binding	+	0.5668	56.68%
Glucocorticoid receptor binding	+	0.5655	56.55%
Aromatase binding	+	0.6629	66.29%
PPAR gamma	+	0.6937	69.37%
Honey bee toxicity	-	0.8526	85.26%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.4836	48.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.90%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	98.43%	90.20%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.33%	97.23%
CHEMBL2514	O95665	Neurotensin receptor 2	96.87%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.85%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.61%	93.10%
CHEMBL3837	P07711	Cathepsin L	95.22%	96.61%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.02%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.61%	95.50%
CHEMBL236	P41143	Delta opioid receptor	94.07%	99.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.99%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.71%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.09%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.40%	98.33%
CHEMBL3776	Q14790	Caspase-8	91.36%	97.06%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.33%	94.62%
CHEMBL4040	P28482	MAP kinase ERK2	90.61%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	90.16%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.14%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.14%	93.00%
CHEMBL1293287	P14735	Insulin-degrading enzyme	89.08%	88.10%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.52%	91.71%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.37%	92.29%
CHEMBL4801	P29466	Caspase-1	86.42%	96.85%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.86%	99.15%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.69%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	85.63%	94.73%
CHEMBL1808	P12821	Angiotensin-converting enzyme	84.91%	93.39%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.40%	94.08%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.86%	82.86%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.87%	91.38%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.55%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.20%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.16%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.11%	86.33%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.53%	95.48%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.39%	97.64%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 163188847
• LOTUS: LTS0014373
• wikiData: Q104993459