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3-Hydroxy-2-[[2-[2-[2-[2-(2-hydroxy-3-methylbutanoyl)diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]amino]-2-methylpropanoic acid

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 d4fa8b39-8909-4bef-920c-86f5f316c90f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name 3-hydroxy-2-[[2-[2-[2-[2-(2-hydroxy-3-methylbutanoyl)diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]amino]-2-methylpropanoic acid
SMILES (Canonical) CC(C)C(C(=O)N1C(CCCN1)C(=O)N2C(CCCN2)C(=O)N3C(CCCN3)C(=O)N4C(CCCN4)C(=O)NC(C)(CO)C(=O)O)O
SMILES (Isomeric) CC(C)C(C(=O)N1C(CCCN1)C(=O)N2C(CCCN2)C(=O)N3C(CCCN3)C(=O)N4C(CCCN4)C(=O)NC(C)(CO)C(=O)O)O
InChI InChI=1S/C29H49N9O9/c1-17(2)22(40)27(45)38-21(11-7-15-33-38)26(44)37-20(10-6-14-32-37)25(43)36-19(9-5-13-31-36)24(42)35-18(8-4-12-30-35)23(41)34-29(3,16-39)28(46)47/h17-22,30-33,39-40H,4-16H2,1-3H3,(H,34,41)(H,46,47)
InChI Key KSJGZLPQYBPLIF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H49N9O9
Molecular Weight 667.80 g/mol
Exact Mass 667.36532417 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP -3.60
Atomic LogP (AlogP) -3.06
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-2-[[2-[2-[2-[2-(2-hydroxy-3-methylbutanoyl)diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]amino]-2-methylpropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7469 74.69%
Caco-2 - 0.8514 85.14%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7639 76.39%
OATP2B1 inhibitior + 0.5749 57.49%
OATP1B1 inhibitior + 0.9180 91.80%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.6205 62.05%
P-glycoprotein inhibitior + 0.6996 69.96%
P-glycoprotein substrate + 0.5495 54.95%
CYP3A4 substrate + 0.5695 56.95%
CYP2C9 substrate + 0.6009 60.09%
CYP2D6 substrate - 0.8582 85.82%
CYP3A4 inhibition - 0.6931 69.31%
CYP2C9 inhibition - 0.7723 77.23%
CYP2C19 inhibition - 0.7372 73.72%
CYP2D6 inhibition - 0.8816 88.16%
CYP1A2 inhibition - 0.8735 87.35%
CYP2C8 inhibition - 0.8986 89.86%
CYP inhibitory promiscuity - 0.9612 96.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5513 55.13%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7777 77.77%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6876 68.76%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6334 63.34%
skin sensitisation - 0.8434 84.34%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7438 74.38%
Acute Oral Toxicity (c) III 0.6125 61.25%
Estrogen receptor binding + 0.7587 75.87%
Androgen receptor binding + 0.7154 71.54%
Thyroid receptor binding + 0.5364 53.64%
Glucocorticoid receptor binding - 0.4939 49.39%
Aromatase binding + 0.5907 59.07%
PPAR gamma + 0.6131 61.31%
Honey bee toxicity - 0.8869 88.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.5174 51.74%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.90% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.77% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 93.18% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.44% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.51% 91.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.31% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.46% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.86% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.86% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.72% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.36% 94.45%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.18% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.47% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.89% 95.56%
CHEMBL5028 O14672 ADAM10 84.52% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.25% 97.64%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.03% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 82.97% 98.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.34% 94.33%
CHEMBL2514 O95665 Neurotensin receptor 2 81.28% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.98% 96.38%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.73% 94.66%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.31% 95.36%

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 163110559
LOTUS LTS0155697
wikiData Q105145441