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[2-Amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate

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 f58d6018-d155-4fdc-9a1b-70fe62ceec30
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H41N7O10/c1-16(31-24(38)18(28)15-44-27(41)17-7-3-4-10-21(17)35)23(37)30-12-11-22(36)33(42)13-5-8-19(29-2)25(39)32-20-9-6-14-34(43)26(20)40/h3-4,7,10,16,18-20,29,35,42-43H,5-6,8-9,11-15,28H2,1-2H3,(H,30,37)(H,31,38)(H,32,39)
InChI Key KNPIAGSRCKISTI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H41N7O10
Molecular Weight 623.70 g/mol
Exact Mass 623.29149053 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.03
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-Amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6069 60.69%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.4414 44.14%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.8864 88.64%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8260 82.60%
P-glycoprotein inhibitior + 0.7220 72.20%
P-glycoprotein substrate + 0.8325 83.25%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8163 81.63%
CYP3A4 inhibition - 0.6779 67.79%
CYP2C9 inhibition - 0.7991 79.91%
CYP2C19 inhibition - 0.7720 77.20%
CYP2D6 inhibition - 0.8277 82.77%
CYP1A2 inhibition - 0.8544 85.44%
CYP2C8 inhibition + 0.5131 51.31%
CYP inhibitory promiscuity - 0.9259 92.59%
UGT catelyzed - 0.5841 58.41%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5924 59.24%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9198 91.98%
Skin irritation - 0.7677 76.77%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7594 75.94%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8457 84.57%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5777 57.77%
Acute Oral Toxicity (c) III 0.6167 61.67%
Estrogen receptor binding + 0.7905 79.05%
Androgen receptor binding + 0.7087 70.87%
Thyroid receptor binding + 0.5248 52.48%
Glucocorticoid receptor binding + 0.6017 60.17%
Aromatase binding + 0.6666 66.66%
PPAR gamma + 0.6459 64.59%
Honey bee toxicity - 0.8004 80.04%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.6474 64.74%

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 99.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.22% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.20% 93.56%
CHEMBL1914 P06276 Butyrylcholinesterase 93.89% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.89% 82.69%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.77% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.00% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.60% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.73% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.36% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.10% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.43% 90.08%
CHEMBL204 P00734 Thrombin 88.36% 96.01%
CHEMBL5028 O14672 ADAM10 88.30% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.06% 97.14%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 87.12% 96.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.00% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.83% 93.03%
CHEMBL2514 O95665 Neurotensin receptor 2 86.65% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.45% 99.17%
CHEMBL236 P41143 Delta opioid receptor 85.62% 99.35%
CHEMBL340 P08684 Cytochrome P450 3A4 85.15% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.05% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.90% 90.17%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.35% 89.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.18% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.35% 95.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.00% 90.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.89% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.39% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10282654
LOTUS LTS0009796
wikiData Q104170449