H-Tyr-Gln-Leu-Pro-OH

Details

• Internal ID: 36977835-acee-4158-bdfe-1a0a95a729a2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES (Canonical): CC(C)CC(C(=O)N1CCCC1C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N
• SMILES (Isomeric): CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
• InChI: InChI=1S/C25H37N5O7/c1-14(2)12-19(24(35)30-11-3-4-20(30)25(36)37)29-23(34)18(9-10-21(27)32)28-22(33)17(26)13-15-5-7-16(31)8-6-15/h5-8,14,17-20,31H,3-4,9-13,26H2,1-2H3,(H2,27,32)(H,28,33)(H,29,34)(H,36,37)/t17-,18-,19-,20-/m0/s1
• InChI Key: ZODVQAQTYNSMAA-MUGJNUQGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₇N₅O₇
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.26929854 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -0.38
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7821	78.21%
Caco-2	-	0.8979	89.79%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7039	70.39%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9159	91.59%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8184	81.84%
P-glycoprotein inhibitior	+	0.6273	62.73%
P-glycoprotein substrate	+	0.7957	79.57%
CYP3A4 substrate	+	0.6473	64.73%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8083	80.83%
CYP3A4 inhibition	-	0.9495	94.95%
CYP2C9 inhibition	-	0.9202	92.02%
CYP2C19 inhibition	-	0.8134	81.34%
CYP2D6 inhibition	-	0.9548	95.48%
CYP1A2 inhibition	-	0.9539	95.39%
CYP2C8 inhibition	-	0.7718	77.18%
CYP inhibitory promiscuity	-	0.9664	96.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6829	68.29%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.9619	96.19%
Skin irritation	-	0.7883	78.83%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4585	45.85%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5731	57.31%
skin sensitisation	-	0.9065	90.65%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8546	85.46%
Acute Oral Toxicity (c)	III	0.6600	66.00%
Estrogen receptor binding	+	0.6511	65.11%
Androgen receptor binding	+	0.6211	62.11%
Thyroid receptor binding	-	0.4916	49.16%
Glucocorticoid receptor binding	+	0.6910	69.10%
Aromatase binding	-	0.4931	49.31%
PPAR gamma	+	0.6660	66.60%
Honey bee toxicity	-	0.8903	89.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8712	87.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL3837	P07711	Cathepsin L	97.72%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.53%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	97.43%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.93%	93.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.65%	93.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.36%	98.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.92%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	94.82%	98.10%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.91%	96.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.85%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	92.57%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	92.23%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.72%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.69%	93.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	91.59%	96.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.96%	97.09%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.13%	98.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.06%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.67%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.64%	97.64%
CHEMBL236	P41143	Delta opioid receptor	89.38%	99.35%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.97%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.83%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.79%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.61%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.05%	100.00%
CHEMBL249	P25103	Neurokinin 1 receptor	86.82%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	85.86%	90.20%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.55%	85.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.50%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.45%	95.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.99%	92.29%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.28%	83.14%
CHEMBL233	P35372	Mu opioid receptor	83.58%	97.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.54%	97.14%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.37%	97.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.14%	94.33%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	80.19%	97.43%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.06%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23653128
• LOTUS: LTS0084379
• wikiData: Q105380381