2-[[1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid

Details

• Internal ID: 5894d4f0-1a62-4dae-b6d2-1fd16ff1721b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
• IUPAC Name: 2-[[1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
• InChI: InChI=1S/C17H27N5O4/c1-9(2)6-13(22-14(23)11-7-12(11)16(25)26)15(24)19-5-3-4-10-8-20-17(18)21-10/h8-9,11-13H,3-7H2,1-2H3,(H,19,24)(H,22,23)(H,25,26)(H3,18,20,21)
• InChI Key: LTUMHXPXPQDFAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₇N₅O₄
• Molecular Weight: 365.40 g/mol
• Exact Mass: 365.20630436 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.29
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8790	87.90%
Caco-2	-	0.8343	83.43%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5655	56.55%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9210	92.10%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9209	92.09%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6637	66.37%
P-glycoprotein inhibitior	-	0.7525	75.25%
P-glycoprotein substrate	+	0.9032	90.32%
CYP3A4 substrate	+	0.5842	58.42%
CYP2C9 substrate	+	0.5577	55.77%
CYP2D6 substrate	-	0.8984	89.84%
CYP3A4 inhibition	-	0.9089	90.89%
CYP2C9 inhibition	-	0.8670	86.70%
CYP2C19 inhibition	-	0.8383	83.83%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.8543	85.43%
CYP2C8 inhibition	-	0.7180	71.80%
CYP inhibitory promiscuity	-	0.9768	97.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5980	59.80%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9894	98.94%
Skin irritation	-	0.7840	78.40%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6059	60.59%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8692	86.92%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.9446	94.46%
Acute Oral Toxicity (c)	III	0.6013	60.13%
Estrogen receptor binding	-	0.5530	55.30%
Androgen receptor binding	-	0.5248	52.48%
Thyroid receptor binding	+	0.6872	68.72%
Glucocorticoid receptor binding	-	0.5197	51.97%
Aromatase binding	-	0.6085	60.85%
PPAR gamma	+	0.5731	57.31%
Honey bee toxicity	-	0.9199	91.99%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.3637	36.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.70%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.44%	97.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.79%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.62%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.87%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.54%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	92.58%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.56%	92.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.78%	95.93%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.32%	98.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.33%	98.05%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.27%	97.21%
CHEMBL2243	O00519	Anandamide amidohydrolase	88.86%	97.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL5028	O14672	ADAM10	87.25%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.81%	94.45%
CHEMBL2535	P11166	Glucose transporter	86.74%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	86.43%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.37%	90.08%
CHEMBL4208	P20618	Proteasome component C5	83.90%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.81%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.15%	89.34%
CHEMBL2514	O95665	Neurotensin receptor 2	82.95%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.90%	90.24%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.50%	81.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.25%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.18%	96.90%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.93%	89.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.12%	95.89%
CHEMBL5646	Q6L5J4	FML2_HUMAN	81.08%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.84%	88.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.35%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85282938
• LOTUS: LTS0165932
• wikiData: Q104171310