Ala-Val-Pro-Pro

Details

• Internal ID: ceceb157-cfd5-4697-bb1f-31cd8680e915
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• InChI: InChI=1S/C18H30N4O5/c1-10(2)14(20-15(23)11(3)19)17(25)21-8-4-6-12(21)16(24)22-9-5-7-13(22)18(26)27/h10-14H,4-9,19H2,1-3H3,(H,20,23)(H,26,27)/t11-,12-,13-,14-/m0/s1
• InChI Key: ANNKVZSFQJGVDY-XUXIUFHCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀N₄O₅
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.22162007 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -0.46
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• AVPP
• A-V-P-P
• L-Ala-L-Val-L-Pro-L-Pro
• CHEBI:73392
• L-alanyl-L-valyl-L-prolyl-L-proline
• Q27140484

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6382	63.82%
Caco-2	-	0.6140	61.40%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5938	59.38%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9366	93.66%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8496	84.96%
P-glycoprotein inhibitior	-	0.7815	78.15%
P-glycoprotein substrate	-	0.5810	58.10%
CYP3A4 substrate	-	0.5066	50.66%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.8236	82.36%
CYP3A4 inhibition	-	0.9349	93.49%
CYP2C9 inhibition	-	0.9356	93.56%
CYP2C19 inhibition	-	0.8315	83.15%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.9145	91.45%
CYP2C8 inhibition	-	0.9562	95.62%
CYP inhibitory promiscuity	-	0.9876	98.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6435	64.35%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9807	98.07%
Skin irritation	-	0.7611	76.11%
Skin corrosion	-	0.9192	91.92%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6972	69.72%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.8441	84.41%
skin sensitisation	-	0.9170	91.70%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6303	63.03%
Acute Oral Toxicity (c)	III	0.6418	64.18%
Estrogen receptor binding	-	0.5831	58.31%
Androgen receptor binding	-	0.4926	49.26%
Thyroid receptor binding	+	0.5300	53.00%
Glucocorticoid receptor binding	-	0.6265	62.65%
Aromatase binding	-	0.7318	73.18%
PPAR gamma	-	0.7028	70.28%
Honey bee toxicity	-	0.9404	94.04%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.6650	66.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.32%	83.82%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.78%	98.33%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.67%	95.58%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.62%	98.24%
CHEMBL2581	P07339	Cathepsin D	94.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	91.60%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.26%	93.56%
CHEMBL274	P51681	C-C chemokine receptor type 5	89.85%	98.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.78%	96.47%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	89.16%	96.03%
CHEMBL3202	P48147	Prolyl endopeptidase	89.08%	90.65%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.99%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.83%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.77%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	86.18%	91.19%
CHEMBL3384	Q16512	Protein kinase N1	85.84%	80.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.41%	94.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.38%	99.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.38%	90.71%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	84.64%	82.05%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.52%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.94%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.92%	94.66%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.82%	93.00%
CHEMBL4208	P20618	Proteasome component C5	83.74%	90.00%
CHEMBL237	P41145	Kappa opioid receptor	83.72%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.50%	100.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.44%	97.86%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.22%	91.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.11%	94.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.93%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.58%	95.36%
CHEMBL221	P23219	Cyclooxygenase-1	82.48%	90.17%
CHEMBL5028	O14672	ADAM10	82.20%	97.50%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	82.03%	92.86%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.99%	93.03%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	81.57%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.36%	92.86%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.15%	97.47%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.98%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.67%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71464605
• LOTUS: LTS0016254
• wikiData: Q27140484