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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 9020e529-8ee6-4db0-b4e9-e1440f7fb1cd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
IUPAC Name (1S,2S)-2-[[(2S,3S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILES (Canonical) CCC(C)C(C(=O)NCCCC1=CN=C(N1)N)NC(=O)C2CC2C(=O)O
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)NCCCC1=CN=C(N1)N)NC(=O)[C@H]2C[C@@H]2C(=O)O
InChI InChI=1S/C17H27N5O4/c1-3-9(2)13(22-14(23)11-7-12(11)16(25)26)15(24)19-6-4-5-10-8-20-17(18)21-10/h8-9,11-13H,3-7H2,1-2H3,(H,19,24)(H,22,23)(H,25,26)(H3,18,20,21)/t9-,11-,12-,13-/m0/s1
InChI Key MVIUINKRBCGPBQ-BQUFFADESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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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

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S)-2-[[(2S,3S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8698 86.98%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4974 49.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8987 89.87%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.9209 92.09%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5922 59.22%
P-glycoprotein inhibitior - 0.7527 75.27%
P-glycoprotein substrate + 0.8578 85.78%
CYP3A4 substrate + 0.5541 55.41%
CYP2C9 substrate + 0.5577 55.77%
CYP2D6 substrate - 0.8984 89.84%
CYP3A4 inhibition - 0.9297 92.97%
CYP2C9 inhibition - 0.8809 88.09%
CYP2C19 inhibition - 0.8377 83.77%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.7902 79.02%
CYP2C8 inhibition - 0.6907 69.07%
CYP inhibitory promiscuity - 0.9807 98.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5927 59.27%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9897 98.97%
Skin irritation - 0.7888 78.88%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5221 52.21%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8714 87.14%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.9307 93.07%
Acute Oral Toxicity (c) III 0.5837 58.37%
Estrogen receptor binding + 0.5620 56.20%
Androgen receptor binding - 0.5151 51.51%
Thyroid receptor binding + 0.6469 64.69%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.6514 65.14%
PPAR gamma - 0.5290 52.90%
Honey bee toxicity - 0.9368 93.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.5410 54.10%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.26% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.10% 97.23%
CHEMBL2581 P07339 Cathepsin D 97.75% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.70% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.99% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.86% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 91.77% 83.82%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.35% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.92% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.72% 100.00%
CHEMBL2535 P11166 Glucose transporter 89.65% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 88.21% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.49% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.42% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.00% 97.09%
CHEMBL5028 O14672 ADAM10 85.57% 97.50%
CHEMBL255 P29275 Adenosine A2b receptor 84.38% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.19% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.52% 96.95%
CHEMBL4208 P20618 Proteasome component C5 83.23% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.00% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.77% 89.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.56% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 81.90% 94.75%
CHEMBL261 P00915 Carbonic anhydrase I 80.76% 96.76%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 10713884
LOTUS LTS0059266
wikiData Q77495924