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(2S,3S)-3-[[(2R,3S)-1-[4-(3-aminopropylamino)butylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-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 bc3981dd-f4fc-4b78-ad49-4c3ce551084f
Taxonomy Organoheterocyclic compounds > Epoxides > Oxirane carboxylic acids and derivatives > Oxirane carboxylic acids
IUPAC Name (2S,3S)-3-[[(2R,3S)-1-[4-(3-aminopropylamino)butylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H32N4O5/c1-3-11(2)12(21-16(23)13-14(26-13)17(24)25)15(22)20-10-5-4-8-19-9-6-7-18/h11-14,19H,3-10,18H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t11-,12+,13-,14-/m0/s1
InChI Key HUAJESHKPMHHPE-CRWXNKLISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H32N4O5
Molecular Weight 372.50 g/mol
Exact Mass 372.23727013 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -0.80
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S)-3-[[(2R,3S)-1-[4-(3-aminopropylamino)butylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-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 - 0.7001 70.01%
Caco-2 - 0.8427 84.27%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4854 48.54%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8954 89.54%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9386 93.86%
P-glycoprotein inhibitior - 0.6681 66.81%
P-glycoprotein substrate + 0.7265 72.65%
CYP3A4 substrate + 0.5065 50.65%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.7999 79.99%
CYP3A4 inhibition - 0.8681 86.81%
CYP2C9 inhibition - 0.8877 88.77%
CYP2C19 inhibition - 0.8566 85.66%
CYP2D6 inhibition - 0.9108 91.08%
CYP1A2 inhibition - 0.8318 83.18%
CYP2C8 inhibition - 0.8641 86.41%
CYP inhibitory promiscuity - 0.9875 98.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6305 63.05%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9776 97.76%
Skin irritation - 0.7740 77.40%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.7964 79.64%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5767 57.67%
skin sensitisation - 0.8703 87.03%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6151 61.51%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7437 74.37%
Acute Oral Toxicity (c) III 0.5952 59.52%
Estrogen receptor binding - 0.5262 52.62%
Androgen receptor binding + 0.5329 53.29%
Thyroid receptor binding + 0.6816 68.16%
Glucocorticoid receptor binding + 0.6764 67.64%
Aromatase binding - 0.5395 53.95%
PPAR gamma + 0.6805 68.05%
Honey bee toxicity - 0.9436 94.36%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.6773 67.73%

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
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 93.62% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.18% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.90% 99.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.19% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.49% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.18% 91.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.17% 90.24%
CHEMBL340 P08684 Cytochrome P450 3A4 87.98% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.07% 89.50%
CHEMBL3401 O75469 Pregnane X receptor 86.99% 94.73%
CHEMBL3776 Q14790 Caspase-8 86.82% 97.06%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.31% 98.33%
CHEMBL5028 O14672 ADAM10 84.94% 97.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.83% 97.23%
CHEMBL4581 P52732 Kinesin-like protein 1 84.77% 93.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.56% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.96% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.87% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.76% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.67% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.22% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.19% 96.00%
CHEMBL3308 P55212 Caspase-6 81.90% 97.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.65% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.13% 96.95%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.17% 98.05%

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 163189015
LOTUS LTS0168384
wikiData Q105033705