Leu-Thr-Asp

Details

• Internal ID: 4a6a14e7-48b9-425b-a964-6ae3e240b641
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)O)N
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)N)O
• InChI: InChI=1S/C14H25N3O7/c1-6(2)4-8(15)12(21)17-11(7(3)18)13(22)16-9(14(23)24)5-10(19)20/h6-9,11,18H,4-5,15H2,1-3H3,(H,16,22)(H,17,21)(H,19,20)(H,23,24)/t7-,8+,9+,11+/m1/s1
• InChI Key: ICYRCNICGBJLGM-HJGDQZAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₅N₃O₇
• Molecular Weight: 347.36 g/mol
• Exact Mass: 347.16925015 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -4.50
• Atomic LogP (AlogP): -1.73
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

• L-Leu-L-Thr-L-Asp
• L-T-D
• CHEBI:73573
• L-Leucyl-L-threonyl-L-aspartic acid
• (2S)-2-(((2S,3R)-2-(((2S)-2-amino-4-methylpentanoyl)amino)-3-hydroxybutanoyl)amino)butanedioic acid
• (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• RefChem:153017
• Leucyl-threonyl-aspartic acid
• SCHEMBL29502178
• L-leucyl- L-threonyl- L-aspartic acid
• Q27141192

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7019	70.19%
Caco-2	-	0.8782	87.82%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6088	60.88%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9329	93.29%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9720	97.20%
P-glycoprotein inhibitior	-	0.8693	86.93%
P-glycoprotein substrate	-	0.7007	70.07%
CYP3A4 substrate	-	0.5589	55.89%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8089	80.89%
CYP3A4 inhibition	-	0.8596	85.96%
CYP2C9 inhibition	-	0.9421	94.21%
CYP2C19 inhibition	-	0.9169	91.69%
CYP2D6 inhibition	-	0.9452	94.52%
CYP1A2 inhibition	-	0.9348	93.48%
CYP2C8 inhibition	-	0.9513	95.13%
CYP inhibitory promiscuity	-	0.9869	98.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8011	80.11%
Carcinogenicity (trinary)	Non-required	0.6743	67.43%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.9757	97.57%
Skin irritation	-	0.8512	85.12%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8467	84.67%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.9395	93.95%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4872	48.72%
Acute Oral Toxicity (c)	III	0.6118	61.18%
Estrogen receptor binding	-	0.5962	59.62%
Androgen receptor binding	-	0.5979	59.79%
Thyroid receptor binding	-	0.4885	48.85%
Glucocorticoid receptor binding	-	0.5530	55.30%
Aromatase binding	-	0.7592	75.92%
PPAR gamma	-	0.5760	57.60%
Honey bee toxicity	-	0.9523	95.23%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.8415	84.15%

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	99.25%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.64%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.77%	90.17%
CHEMBL3776	Q14790	Caspase-8	96.78%	97.06%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.84%	93.56%
CHEMBL236	P41143	Delta opioid receptor	94.75%	99.35%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.13%	92.29%
CHEMBL4801	P29466	Caspase-1	92.33%	96.85%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.92%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	91.76%	90.20%
CHEMBL3308	P55212	Caspase-6	90.07%	97.56%
CHEMBL2334	P42574	Caspase-3	89.49%	98.25%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	88.16%	97.43%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.84%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	87.60%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.12%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.10%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.37%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.31%	89.50%
CHEMBL3468	P55210	Caspase-7	85.11%	95.68%
CHEMBL4071	P08311	Cathepsin G	84.69%	94.64%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.28%	98.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.92%	96.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.01%	94.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.69%	98.05%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.60%	93.10%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	81.50%	98.94%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.20%	97.86%
CHEMBL209	P07477	Trypsin I	80.68%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.50%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.37%	100.00%
CHEMBL268	P43235	Cathepsin K	80.07%	96.85%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.07%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71464638
• LOTUS: LTS0239548
• wikiData: Q27141192