Ala-Thr-Ala-Pro

Details

• Internal ID: d7c5fd46-3e8b-4cc9-9d48-8ef68d339591
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES (Canonical): CC(C(C(=O)NC(C)C(=O)N1CCCC1C(=O)O)NC(=O)C(C)N)O
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](C)N)O
• InChI: InChI=1S/C15H26N4O6/c1-7(16)12(21)18-11(9(3)20)13(22)17-8(2)14(23)19-6-4-5-10(19)15(24)25/h7-11,20H,4-6,16H2,1-3H3,(H,17,22)(H,18,21)(H,24,25)/t7-,8-,9+,10-,11-/m0/s1
• InChI Key: HIIJOGIBQXHFKE-HHKYUTTNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆N₄O₆
• Molecular Weight: 358.39 g/mol
• Exact Mass: 358.18523456 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: -5.80
• Atomic LogP (AlogP): -2.22
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

• ATAP
• A-T-A-P
• L-Ala-L-Thr-L-Ala-L-Pro
• L-alanyl-L-threonyl-L-alanyl-L-proline
• CHEBI:73381
• Q27140473

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8983	89.83%
Caco-2	-	0.7753	77.53%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6191	61.91%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9476	94.76%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9544	95.44%
BSEP inhibitior	-	0.9531	95.31%
P-glycoprotein inhibitior	-	0.8770	87.70%
P-glycoprotein substrate	-	0.5403	54.03%
CYP3A4 substrate	+	0.5078	50.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8083	80.83%
CYP3A4 inhibition	-	0.9534	95.34%
CYP2C9 inhibition	-	0.9362	93.62%
CYP2C19 inhibition	-	0.9100	91.00%
CYP2D6 inhibition	-	0.9143	91.43%
CYP1A2 inhibition	-	0.8553	85.53%
CYP2C8 inhibition	-	0.9653	96.53%
CYP inhibitory promiscuity	-	0.9790	97.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6579	65.79%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9933	99.33%
Skin irritation	-	0.7879	78.79%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5986	59.86%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.7191	71.91%
skin sensitisation	-	0.9066	90.66%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6182	61.82%
Acute Oral Toxicity (c)	III	0.6442	64.42%
Estrogen receptor binding	-	0.5432	54.32%
Androgen receptor binding	-	0.6024	60.24%
Thyroid receptor binding	+	0.5323	53.23%
Glucocorticoid receptor binding	-	0.5986	59.86%
Aromatase binding	-	0.7291	72.91%
PPAR gamma	-	0.7204	72.04%
Honey bee toxicity	-	0.9327	93.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.6609	66.09%

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	99.88%	83.82%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	97.82%	95.58%
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.64%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.70%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.54%	98.33%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.41%	98.24%
CHEMBL2514	O95665	Neurotensin receptor 2	92.26%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.71%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.55%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.27%	96.47%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	88.89%	96.03%
CHEMBL221	P23219	Cyclooxygenase-1	88.36%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.24%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL274	P51681	C-C chemokine receptor type 5	86.33%	98.77%
CHEMBL237	P41145	Kappa opioid receptor	85.60%	98.10%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	85.21%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.66%	93.03%
CHEMBL4208	P20618	Proteasome component C5	84.66%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.42%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.82%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.38%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.30%	95.89%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	83.29%	95.52%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.26%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.08%	94.33%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.01%	82.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.14%	91.03%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.87%	99.18%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.84%	93.04%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.52%	92.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71464525
• LOTUS: LTS0133749
• wikiData: Q27140473