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Dehydrated antipain

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 6e55488b-a3e1-4a5e-a1ee-3bbe345eec3e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-1-[[(2S)-1-[(1-carbamimidoyl-3,4-dihydro-2H-pyridin-5-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42N10O5/c1-16(2)21(23(39)33-18-10-7-13-37(15-18)26(30)31)36-22(38)19(11-6-12-32-25(28)29)34-27(42)35-20(24(40)41)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,19-21H,6-7,10-14H2,1-2H3,(H3,30,31)(H,33,39)(H,36,38)(H,40,41)(H4,28,29,32)(H2,34,35,42)/t19-,20-,21-/m0/s1
InChI Key OEFDXGHEALUNEP-ACRUOGEOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42N10O5
Molecular Weight 586.70 g/mol
Exact Mass 586.33396448 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.51
H-Bond Acceptor 6
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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Dehydrated antipain
BDBM50201792

2D Structure

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2D Structure of Dehydrated antipain

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5885 58.85%
Caco-2 - 0.8889 88.89%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7039 70.39%
OATP2B1 inhibitior - 0.5693 56.93%
OATP1B1 inhibitior + 0.8988 89.88%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6624 66.24%
P-glycoprotein inhibitior + 0.7078 70.78%
P-glycoprotein substrate + 0.8299 82.99%
CYP3A4 substrate + 0.6344 63.44%
CYP2C9 substrate + 0.6131 61.31%
CYP2D6 substrate - 0.8471 84.71%
CYP3A4 inhibition - 0.6873 68.73%
CYP2C9 inhibition - 0.7535 75.35%
CYP2C19 inhibition - 0.6814 68.14%
CYP2D6 inhibition - 0.9074 90.74%
CYP1A2 inhibition - 0.8758 87.58%
CYP2C8 inhibition - 0.6293 62.93%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6169 61.69%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9415 94.15%
Skin irritation - 0.7516 75.16%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5833 58.33%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5196 51.96%
skin sensitisation - 0.8455 84.55%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7451 74.51%
Acute Oral Toxicity (c) III 0.6204 62.04%
Estrogen receptor binding + 0.7628 76.28%
Androgen receptor binding + 0.5813 58.13%
Thyroid receptor binding + 0.5875 58.75%
Glucocorticoid receptor binding + 0.6388 63.88%
Aromatase binding + 0.5997 59.97%
PPAR gamma + 0.7068 70.68%
Honey bee toxicity - 0.8815 88.15%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8225 82.25%

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 99.66% 98.95%
CHEMBL4072 P07858 Cathepsin B 97.91% 93.67%
CHEMBL4040 P28482 MAP kinase ERK2 97.15% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.09% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.37% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.31% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.92% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.01% 93.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.95% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.34% 91.81%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.93% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.79% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.67% 95.17%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 89.55% 96.03%
CHEMBL221 P23219 Cyclooxygenase-1 89.39% 90.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.59% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.97% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.87% 90.71%
CHEMBL5028 O14672 ADAM10 86.35% 97.50%
CHEMBL2514 O95665 Neurotensin receptor 2 85.88% 100.00%
CHEMBL2327 P21452 Neurokinin 2 receptor 85.41% 98.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.69% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 84.21% 90.20%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 84.15% 97.88%
CHEMBL2535 P11166 Glucose transporter 83.14% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.85% 95.50%
CHEMBL3837 P07711 Cathepsin L 81.41% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.93% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.22% 96.00%

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 134146605
LOTUS LTS0214042
wikiData Q105190222