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N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-oxo-4-(5-oxopentylamino)butanoyl]amino]pentyl]butanediamide

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 3143ae52-8ad6-474c-adee-ed03523e6818
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-oxo-4-(5-oxopentylamino)butanoyl]amino]pentyl]butanediamide
SMILES (Canonical) C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCC=O)O)O
SMILES (Isomeric) C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCC=O)O)O
InChI InChI=1S/C23H43N5O7/c24-14-4-1-7-17-27(34)22(32)12-10-20(30)25-15-5-2-8-18-28(35)23(33)13-11-21(31)26-16-6-3-9-19-29/h19,34-35H,1-18,24H2,(H,25,30)(H,26,31)
InChI Key YIZLWMLZIYPRLH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H43N5O7
Molecular Weight 501.60 g/mol
Exact Mass 501.31624873 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP -2.00
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-oxo-4-(5-oxopentylamino)butanoyl]amino]pentyl]butanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7385 73.85%
Caco-2 - 0.8871 88.71%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6505 65.05%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.9201 92.01%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7130 71.30%
P-glycoprotein inhibitior + 0.5786 57.86%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.5471 54.71%
CYP2C9 substrate - 0.8155 81.55%
CYP2D6 substrate - 0.7490 74.90%
CYP3A4 inhibition - 0.6574 65.74%
CYP2C9 inhibition - 0.8678 86.78%
CYP2C19 inhibition - 0.8541 85.41%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.8964 89.64%
CYP2C8 inhibition - 0.9311 93.11%
CYP inhibitory promiscuity - 0.9752 97.52%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.5048 50.48%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.8792 87.92%
Skin irritation - 0.7542 75.42%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7158 71.58%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6033 60.33%
skin sensitisation - 0.8782 87.82%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6864 68.64%
Acute Oral Toxicity (c) III 0.6020 60.20%
Estrogen receptor binding + 0.6899 68.99%
Androgen receptor binding + 0.5561 55.61%
Thyroid receptor binding + 0.5748 57.48%
Glucocorticoid receptor binding + 0.6577 65.77%
Aromatase binding + 0.5585 55.85%
PPAR gamma + 0.6915 69.15%
Honey bee toxicity - 0.8792 87.92%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.8811 88.11%

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 96.91% 83.82%
CHEMBL3492 P49721 Proteasome Macropain subunit 96.57% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.48% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.03% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.60% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.13% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.04% 91.11%
CHEMBL2664 P23526 Adenosylhomocysteinase 91.66% 86.67%
CHEMBL1829 O15379 Histone deacetylase 3 91.17% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.83% 90.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.58% 89.34%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.76% 93.10%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.98% 96.67%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.34% 97.21%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 84.60% 81.58%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.20% 89.33%
CHEMBL2514 O95665 Neurotensin receptor 2 84.18% 100.00%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 84.08% 91.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.52% 94.33%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 83.30% 96.28%
CHEMBL4581 P52732 Kinesin-like protein 1 82.84% 93.18%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.40% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.25% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 81.21% 94.73%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.65% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.49% 96.25%

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 10577363
LOTUS LTS0100275
wikiData Q77384826