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N-[5-[[4-[(3-amino-1-hydroxypropyl)amino]-2-hydroxybutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide

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 e25b6c6c-790a-4589-a64a-6fcce135bfd7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
IUPAC Name N-[5-[[4-[(3-amino-1-hydroxypropyl)amino]-2-hydroxybutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide
SMILES (Canonical) C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)C(CCNC(CCN)O)O)O)O
SMILES (Isomeric) C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)C(CCNC(CCN)O)O)O)O
InChI InChI=1S/C21H44N6O7/c22-11-3-1-5-15-26(33)20(31)8-7-18(29)24-13-4-2-6-16-27(34)21(32)17(28)10-14-25-19(30)9-12-23/h17,19,25,28,30,33-34H,1-16,22-23H2,(H,24,29)
InChI Key ARKABZMFVMPBBT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H44N6O7
Molecular Weight 492.60 g/mol
Exact Mass 492.32714776 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -1.37
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[5-[[4-[(3-amino-1-hydroxypropyl)amino]-2-hydroxybutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7050 70.50%
Caco-2 - 0.8786 87.86%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6750 67.50%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior + 0.9202 92.02%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6497 64.97%
P-glycoprotein inhibitior - 0.5326 53.26%
P-glycoprotein substrate + 0.6371 63.71%
CYP3A4 substrate + 0.6187 61.87%
CYP2C9 substrate - 0.8105 81.05%
CYP2D6 substrate - 0.7705 77.05%
CYP3A4 inhibition - 0.7012 70.12%
CYP2C9 inhibition - 0.8484 84.84%
CYP2C19 inhibition - 0.8022 80.22%
CYP2D6 inhibition - 0.9008 90.08%
CYP1A2 inhibition - 0.8655 86.55%
CYP2C8 inhibition - 0.8354 83.54%
CYP inhibitory promiscuity - 0.9530 95.30%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.5205 52.05%
Eye corrosion - 0.9761 97.61%
Eye irritation - 0.9156 91.56%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5745 57.45%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5768 57.68%
skin sensitisation - 0.8610 86.10%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6973 69.73%
Acute Oral Toxicity (c) III 0.6057 60.57%
Estrogen receptor binding + 0.6466 64.66%
Androgen receptor binding + 0.6146 61.46%
Thyroid receptor binding + 0.6185 61.85%
Glucocorticoid receptor binding + 0.5413 54.13%
Aromatase binding + 0.5398 53.98%
PPAR gamma + 0.5457 54.57%
Honey bee toxicity - 0.8491 84.91%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6432 64.32%
Fish aquatic toxicity - 0.9192 91.92%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.14% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.96% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.86% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 89.18% 83.82%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.09% 90.24%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.84% 93.10%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 88.43% 96.28%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 87.98% 92.26%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.11% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.92% 100.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.40% 89.33%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 86.01% 95.55%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.45% 90.71%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 84.66% 96.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.39% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 84.29% 93.18%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.15% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 84.06% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.33% 94.33%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 82.26% 93.56%
CHEMBL3902 P09211 Glutathione S-transferase Pi 82.10% 93.81%
CHEMBL340 P08684 Cytochrome P450 3A4 81.95% 91.19%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.73% 97.23%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 81.45% 81.58%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.18% 96.25%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 80.45% 97.34%
CHEMBL1900 P15121 Aldose reductase 80.43% 92.38%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.32% 82.86%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.17% 98.75%

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 163107247
LOTUS LTS0003892
wikiData Q104917389