Gln-Phe-Trp-Tyr

Details

• Internal ID: 5d2ac23a-b990-476d-b84b-487a3b20c2c2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C34H38N6O7/c35-25(14-15-30(36)42)31(43)38-27(16-20-6-2-1-3-7-20)32(44)39-28(18-22-19-37-26-9-5-4-8-24(22)26)33(45)40-29(34(46)47)17-21-10-12-23(41)13-11-21/h1-13,19,25,27-29,37,41H,14-18,35H2,(H2,36,42)(H,38,43)(H,39,44)(H,40,45)(H,46,47)/t25-,27-,28-,29-/m0/s1
• InChI Key: UNAMJIYDGRQWFH-AMEOFWRWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₈N₆O₇
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.28019757 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 7
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

• CHEBI:73464
• RefChem:1085813
• (2S)-2-(((2S)-2-(((2S)-2-(((2S)-2,5-diamino-5-oxopentanoyl)amino)-3-phenylpropanoyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-3-(4-hydroxyphenyl)propanoic acid
• QFWY
• Q-F-W-Y
• L-Gln-L-Phe-L-Trp-L-Tyr
• L-glutaminyl-L-phenylalanyl-L-tryptophyl-L-tyrosine
• Q27140549

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9434	94.34%
Caco-2	-	0.9262	92.62%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5981	59.81%
OATP2B1 inhibitior	-	0.5656	56.56%
OATP1B1 inhibitior	+	0.9207	92.07%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9609	96.09%
OCT2 inhibitior	-	0.8322	83.22%
BSEP inhibitior	+	0.9624	96.24%
P-glycoprotein inhibitior	+	0.7654	76.54%
P-glycoprotein substrate	+	0.5887	58.87%
CYP3A4 substrate	+	0.6345	63.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7796	77.96%
CYP3A4 inhibition	-	0.9043	90.43%
CYP2C9 inhibition	-	0.8091	80.91%
CYP2C19 inhibition	-	0.8612	86.12%
CYP2D6 inhibition	-	0.8476	84.76%
CYP1A2 inhibition	-	0.8617	86.17%
CYP2C8 inhibition	+	0.5245	52.45%
CYP inhibitory promiscuity	-	0.8587	85.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6008	60.08%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.9421	94.21%
Skin irritation	-	0.8397	83.97%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.7670	76.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4534	45.34%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.6967	69.67%
skin sensitisation	-	0.9037	90.37%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8741	87.41%
Acute Oral Toxicity (c)	III	0.6613	66.13%
Estrogen receptor binding	+	0.7673	76.73%
Androgen receptor binding	+	0.7098	70.98%
Thyroid receptor binding	+	0.5563	55.63%
Glucocorticoid receptor binding	+	0.6276	62.76%
Aromatase binding	-	0.5126	51.26%
PPAR gamma	+	0.7360	73.60%
Honey bee toxicity	-	0.8179	81.79%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7949	79.49%
Fish aquatic toxicity	-	0.6682	66.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1255126	O15151	Protein Mdm4	99.24%	90.20%
CHEMBL2581	P07339	Cathepsin D	99.02%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.78%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.51%	83.82%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.21%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.57%	95.56%
CHEMBL3837	P07711	Cathepsin L	93.68%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.60%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.32%	92.29%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.14%	94.62%
CHEMBL2535	P11166	Glucose transporter	92.74%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	92.41%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.33%	95.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.30%	91.81%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.96%	83.10%
CHEMBL233	P35372	Mu opioid receptor	91.42%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.13%	94.45%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	90.73%	82.86%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.59%	97.64%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.45%	94.23%
CHEMBL221	P23219	Cyclooxygenase-1	89.04%	90.17%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.83%	96.28%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.56%	97.21%
CHEMBL2514	O95665	Neurotensin receptor 2	87.01%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.80%	96.95%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	86.62%	98.33%
CHEMBL1293287	P14735	Insulin-degrading enzyme	85.95%	88.10%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.86%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.62%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.55%	99.15%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.96%	88.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.45%	94.08%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	82.18%	95.48%
CHEMBL340	P08684	Cytochrome P450 3A4	81.70%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.59%	96.03%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.46%	97.53%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.02%	98.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71464681
• LOTUS: LTS0160365
• wikiData: Q27140549