H-Phe-D-Pro-Phe-Pro-Trp-Leu-NH2

Details

• Internal ID: 9b627a4c-478e-45a2-8a66-e6244e726ee1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R)-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C45H56N8O6/c1-28(2)23-35(40(47)54)49-41(55)36(26-31-27-48-34-18-10-9-17-32(31)34)50-42(56)39-20-12-22-53(39)45(59)37(25-30-15-7-4-8-16-30)51-43(57)38-19-11-21-52(38)44(58)33(46)24-29-13-5-3-6-14-29/h3-10,13-18,27-28,33,35-39,48H,11-12,19-26,46H2,1-2H3,(H2,47,54)(H,49,55)(H,50,56)(H,51,57)/t33-,35-,36-,37-,38+,39-/m0/s1
• InChI Key: HGXMMPSADYXEFH-DIEXDCLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₆N₈O₆
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.43228154 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9412	94.12%
Caco-2	-	0.8850	88.50%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5306	53.06%
OATP2B1 inhibitior	-	0.5694	56.94%
OATP1B1 inhibitior	+	0.9197	91.97%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.8267	82.67%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9730	97.30%
P-glycoprotein inhibitior	+	0.7798	77.98%
P-glycoprotein substrate	+	0.8467	84.67%
CYP3A4 substrate	+	0.7117	71.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7690	76.90%
CYP3A4 inhibition	+	0.6926	69.26%
CYP2C9 inhibition	+	0.5172	51.72%
CYP2C19 inhibition	+	0.6527	65.27%
CYP2D6 inhibition	-	0.8839	88.39%
CYP1A2 inhibition	-	0.7916	79.16%
CYP2C8 inhibition	-	0.6651	66.51%
CYP inhibitory promiscuity	-	0.5149	51.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6561	65.61%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9192	91.92%
Skin irritation	-	0.7952	79.52%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6641	66.41%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.9147	91.47%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8729	87.29%
Acute Oral Toxicity (c)	III	0.7129	71.29%
Estrogen receptor binding	+	0.8197	81.97%
Androgen receptor binding	+	0.6880	68.80%
Thyroid receptor binding	+	0.6090	60.90%
Glucocorticoid receptor binding	+	0.6224	62.24%
Aromatase binding	+	0.5442	54.42%
PPAR gamma	+	0.7910	79.10%
Honey bee toxicity	-	0.8389	83.89%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6849	68.49%
Fish aquatic toxicity	+	0.9428	94.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.95%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.56%	97.64%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.16%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.11%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	98.01%	91.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	95.29%	83.10%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.25%	98.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.22%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	95.20%	90.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.47%	88.56%
CHEMBL1255126	O15151	Protein Mdm4	94.11%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	93.12%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.72%	97.09%
CHEMBL4123	P30989	Neurotensin receptor 1	92.72%	96.67%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	91.89%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.60%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.95%	90.08%
CHEMBL340	P08684	Cytochrome P450 3A4	89.92%	91.19%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.92%	90.71%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	89.42%	96.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.33%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.92%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.89%	93.99%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.81%	100.00%
CHEMBL4208	P20618	Proteasome component C5	86.77%	90.00%
CHEMBL5028	O14672	ADAM10	86.26%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.74%	82.69%
CHEMBL4644	P41968	Melanocortin receptor 3	83.68%	99.52%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.61%	96.95%
CHEMBL3176	O43603	Galanin receptor 2	83.05%	98.89%
CHEMBL259	P32245	Melanocortin receptor 4	82.98%	95.38%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.95%	96.28%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	82.92%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.85%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.28%	92.29%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.01%	95.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.91%	92.12%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.49%	89.62%
CHEMBL2535	P11166	Glucose transporter	80.88%	98.75%
CHEMBL1914	P06276	Butyrylcholinesterase	80.76%	95.00%
CHEMBL4393	P39900	Matrix metalloproteinase 12	80.11%	92.22%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.11%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192929
• LOTUS: LTS0247392
• wikiData: Q105028065