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N-[5-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]butan-1-imine oxide

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 21242bbf-b87d-48fb-aa12-53441abb6391
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name N-[5-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]butan-1-imine oxide
SMILES (Canonical) CCCC=[N+](CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)[O-]
SMILES (Isomeric) CCC/C=[N+](/CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)\[O-]
InChI InChI=1S/C27H52N6O7/c1-2-3-20-31(38)21-10-5-8-18-29-24(34)14-16-27(37)33(40)23-12-6-9-19-30-25(35)13-15-26(36)32(39)22-11-4-7-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)/b31-20-
InChI Key ANTPZYRJTJVDSW-GTWSWNCMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H52N6O7
Molecular Weight 572.70 g/mol
Exact Mass 572.38974802 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP -1.20
Atomic LogP (AlogP) 2.07
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[5-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]butan-1-imine oxide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7105 71.05%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5003 50.03%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.9021 90.21%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7238 72.38%
P-glycoprotein inhibitior + 0.6502 65.02%
P-glycoprotein substrate + 0.5727 57.27%
CYP3A4 substrate + 0.6138 61.38%
CYP2C9 substrate - 0.8105 81.05%
CYP2D6 substrate - 0.8260 82.60%
CYP3A4 inhibition - 0.8089 80.89%
CYP2C9 inhibition - 0.8242 82.42%
CYP2C19 inhibition - 0.7683 76.83%
CYP2D6 inhibition - 0.8902 89.02%
CYP1A2 inhibition - 0.8275 82.75%
CYP2C8 inhibition - 0.8539 85.39%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.5193 51.93%
Eye corrosion - 0.9786 97.86%
Eye irritation - 0.8902 89.02%
Skin irritation - 0.7437 74.37%
Skin corrosion - 0.9143 91.43%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4539 45.39%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8483 84.83%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7697 76.97%
Acute Oral Toxicity (c) III 0.6102 61.02%
Estrogen receptor binding + 0.7136 71.36%
Androgen receptor binding + 0.6614 66.14%
Thyroid receptor binding + 0.5803 58.03%
Glucocorticoid receptor binding + 0.6443 64.43%
Aromatase binding + 0.6727 67.27%
PPAR gamma + 0.6854 68.54%
Honey bee toxicity - 0.8971 89.71%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.6409 64.09%

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 97.28% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.07% 99.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 97.05% 90.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL2664 P23526 Adenosylhomocysteinase 91.46% 86.67%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.39% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.86% 97.29%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.19% 89.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.17% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.04% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.96% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.78% 93.10%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 85.97% 91.83%
CHEMBL3401 O75469 Pregnane X receptor 85.95% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 85.40% 90.17%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 84.79% 91.00%
CHEMBL4581 P52732 Kinesin-like protein 1 84.51% 93.18%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.58% 92.86%
CHEMBL2514 O95665 Neurotensin receptor 2 83.34% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 82.67% 90.20%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.14% 96.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.42% 92.88%
CHEMBL4040 P28482 MAP kinase ERK2 81.38% 83.82%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.20% 100.00%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.63% 95.27%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.14% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.03% 90.71%

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 9916114
LOTUS LTS0157723
wikiData Q75068936