H-Phe-Val-His-Pro-Met-OH

Details

• Internal ID: 76cf7e5f-3017-4467-91ad-d8e9153f57e5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
• InChI: InChI=1S/C30H43N7O6S/c1-18(2)25(36-26(38)21(31)14-19-8-5-4-6-9-19)28(40)35-23(15-20-16-32-17-33-20)29(41)37-12-7-10-24(37)27(39)34-22(30(42)43)11-13-44-3/h4-6,8-9,16-18,21-25H,7,10-15,31H2,1-3H3,(H,32,33)(H,34,39)(H,35,40)(H,36,38)(H,42,43)/t21-,22-,23-,24-,25-/m0/s1
• InChI Key: KAGLXKGYCVVGHA-KEOOTSPTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₃N₇O₆S
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.29955329 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.46
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5776	57.76%
Caco-2	-	0.8921	89.21%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4936	49.36%
OATP2B1 inhibitior	-	0.7085	70.85%
OATP1B1 inhibitior	+	0.8112	81.12%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.9209	92.09%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8471	84.71%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.8092	80.92%
CYP3A4 substrate	+	0.6972	69.72%
CYP2C9 substrate	-	0.8107	81.07%
CYP2D6 substrate	-	0.8498	84.98%
CYP3A4 inhibition	-	0.9061	90.61%
CYP2C9 inhibition	-	0.7928	79.28%
CYP2C19 inhibition	-	0.7916	79.16%
CYP2D6 inhibition	-	0.9300	93.00%
CYP1A2 inhibition	-	0.8701	87.01%
CYP2C8 inhibition	+	0.4808	48.08%
CYP inhibitory promiscuity	-	0.9644	96.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6775	67.75%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9421	94.21%
Skin irritation	-	0.7677	76.77%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5839	58.39%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5836	58.36%
skin sensitisation	-	0.8840	88.40%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8137	81.37%
Acute Oral Toxicity (c)	III	0.6606	66.06%
Estrogen receptor binding	+	0.7579	75.79%
Androgen receptor binding	+	0.5469	54.69%
Thyroid receptor binding	+	0.5850	58.50%
Glucocorticoid receptor binding	+	0.6327	63.27%
Aromatase binding	+	0.5434	54.34%
PPAR gamma	+	0.7267	72.67%
Honey bee toxicity	-	0.8231	82.31%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9257	92.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.74%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.57%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.02%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.11%	97.64%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.73%	98.24%
CHEMBL221	P23219	Cyclooxygenase-1	96.24%	90.17%
CHEMBL2514	O95665	Neurotensin receptor 2	95.38%	100.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	95.00%	92.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.71%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.61%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.85%	93.03%
CHEMBL255	P29275	Adenosine A2b receptor	90.50%	98.59%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.92%	92.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.77%	97.09%
CHEMBL204	P00734	Thrombin	89.76%	96.01%
CHEMBL1255126	O15151	Protein Mdm4	89.42%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.29%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.25%	90.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.76%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.47%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.09%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.97%	95.89%
CHEMBL249	P25103	Neurokinin 1 receptor	87.60%	99.17%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.52%	96.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.13%	100.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.07%	88.42%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.52%	88.56%
CHEMBL5028	O14672	ADAM10	85.53%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	85.32%	95.93%
CHEMBL2327	P21452	Neurokinin 2 receptor	85.18%	98.89%
CHEMBL1873	P00750	Tissue-type plasminogen activator	84.64%	93.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.92%	93.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.77%	97.23%
CHEMBL2535	P11166	Glucose transporter	83.72%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.53%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.82%	99.17%
CHEMBL4123	P30989	Neurotensin receptor 1	82.12%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.66%	95.89%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.61%	97.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.07%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102155750
• LOTUS: LTS0169778
• wikiData: Q105137824