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N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-9,12-bis(3-amino-3-oxopropyl)-6-(1H-imidazol-2-ylmethyl)-4,7,10,13-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide

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 2bd93b86-a3d3-44ae-9b66-35247d7dfc8a
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-9,12-bis(3-amino-3-oxopropyl)-6-(1H-imidazol-2-ylmethyl)-4,7,10,13-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide
SMILES (Canonical) CC(C)CCCCCCCCCC(=O)NC(C(C)O)C(=O)NCC(=O)NC(C)C(=O)NC1COCC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=NC=CN2)CCC(=O)N)CCC(=O)N
SMILES (Isomeric) C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H]1COCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=NC=CN2)CCC(=O)N)CCC(=O)N)NC(=O)CCCCCCCCCC(C)C)O
InChI InChI=1S/C42H69N11O12/c1-24(2)12-10-8-6-5-7-9-11-13-35(58)53-37(26(4)54)42(64)47-21-36(59)48-25(3)38(60)52-30-22-65-23-31(55)27(14-16-32(43)56)49-39(61)28(15-17-33(44)57)50-40(62)29(51-41(30)63)20-34-45-18-19-46-34/h18-19,24-30,37,54H,5-17,20-23H2,1-4H3,(H2,43,56)(H2,44,57)(H,45,46)(H,47,64)(H,48,59)(H,49,61)(H,50,62)(H,51,63)(H,52,60)(H,53,58)/t25-,26+,27-,28-,29-,30-,37-/m0/s1
InChI Key XFMZOMIXLZCGAO-VUICESKMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H69N11O12
Molecular Weight 920.10 g/mol
Exact Mass 919.51271668 g/mol
Topological Polar Surface Area (TPSA) 365.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -2.32
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-9,12-bis(3-amino-3-oxopropyl)-6-(1H-imidazol-2-ylmethyl)-4,7,10,13-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9195 91.95%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.4189 41.89%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8661 86.61%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9656 96.56%
P-glycoprotein inhibitior + 0.7468 74.68%
P-glycoprotein substrate + 0.8748 87.48%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate - 0.5885 58.85%
CYP2D6 substrate - 0.8401 84.01%
CYP3A4 inhibition - 0.8956 89.56%
CYP2C9 inhibition - 0.9200 92.00%
CYP2C19 inhibition - 0.8974 89.74%
CYP2D6 inhibition - 0.9233 92.33%
CYP1A2 inhibition - 0.9290 92.90%
CYP2C8 inhibition + 0.6367 63.67%
CYP inhibitory promiscuity - 0.9804 98.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6001 60.01%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.7659 76.59%
Skin corrosion - 0.9205 92.05%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4027 40.27%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5555 55.55%
skin sensitisation - 0.8524 85.24%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8741 87.41%
Acute Oral Toxicity (c) III 0.6400 64.00%
Estrogen receptor binding + 0.8153 81.53%
Androgen receptor binding + 0.6896 68.96%
Thyroid receptor binding + 0.5281 52.81%
Glucocorticoid receptor binding - 0.4835 48.35%
Aromatase binding + 0.6469 64.69%
PPAR gamma + 0.6989 69.89%
Honey bee toxicity - 0.7616 76.16%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.7527 75.27%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.94% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.46% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.90% 93.10%
CHEMBL230 P35354 Cyclooxygenase-2 98.45% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.35% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 98.17% 88.42%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.52% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.25% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.91% 94.66%
CHEMBL1937 Q92769 Histone deacetylase 2 96.29% 94.75%
CHEMBL236 P41143 Delta opioid receptor 95.60% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.57% 99.17%
CHEMBL325 Q13547 Histone deacetylase 1 95.30% 95.92%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.52% 98.05%
CHEMBL1829 O15379 Histone deacetylase 3 94.13% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.38% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.10% 97.09%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.74% 95.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 92.57% 89.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.70% 88.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.35% 85.14%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.17% 97.23%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 91.01% 96.11%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.71% 91.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.93% 99.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.42% 95.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.41% 83.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.00% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.87% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.46% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 86.25% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.14% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.38% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.70% 96.47%
CHEMBL3524 P56524 Histone deacetylase 4 84.57% 92.97%
CHEMBL221 P23219 Cyclooxygenase-1 84.40% 90.17%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.39% 89.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.10% 96.00%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 82.92% 95.20%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.14% 96.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.05% 98.33%
CHEMBL4302 P08183 P-glycoprotein 1 81.95% 92.98%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.94% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.71% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.32% 94.33%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.76% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.68% 89.34%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.66% 82.86%
CHEMBL2514 O95665 Neurotensin receptor 2 80.40% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.14% 97.64%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.11% 97.29%

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 44558933
LOTUS LTS0250411
wikiData Q105327115