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(2R)-2-acetamido-3-[4-[[2-[2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-5-methyl-3-oxoheptyl]sulfanylpropanoic 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 70a70077-58b9-47bc-9eb3-f20135659a6d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name (2R)-2-acetamido-3-[4-[[2-[2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-5-methyl-3-oxoheptyl]sulfanylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H47N5O8S/c1-5-7-8-10-19(15-23(35)31-40)26(37)32-21(11-9-13-28-32)25(36)30-24(17(3)6-2)22(34)12-14-41-16-20(27(38)39)29-18(4)33/h17,19-21,24,28,40H,5-16H2,1-4H3,(H,29,33)(H,30,36)(H,31,35)(H,38,39)/t17?,19?,20-,21?,24?/m0/s1
InChI Key FKOLSKSZEQBBHL-IKXKWNMQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H47N5O8S
Molecular Weight 601.80 g/mol
Exact Mass 601.31453465 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP -0.70
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 19

Synonyms

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N-Acetyl-S-(4-(((hexahydro-2-(2-(2-(hydroxyamino)-2-oxoethyl)-1-oxoheptyl)-3-pyridazinyl)carbonyl)amino)-5-methyl-3-oxoheptyl)-L-cysteine
DTXSID10930889
L-Cysteine, N-acetyl-S-(4-(((hexahydro-2-(2-(2-(hydroxyamino)-2-oxoethyl)-1-oxoheptyl)-3-pyridazinyl)carbonyl)amino)-5-methyl-3-oxoheptyl)-
N-(1-Hydroxyethylidene)-S-(4-{[hydroxy(2-{2-[2-hydroxy-2-(hydroxyimino)ethyl]heptanoyl}-1,2-diazinan-3-yl)methylidene]amino}-5-methyl-3-oxoheptyl)-L-cysteine
N-(1-Hydroxyethylidene)-S-(4-{[hydroxy(2-{2-[2-hydroxy-2-(hydroxyimino)ethyl]heptanoyl}-1,2-diazinan-3-yl)methylidene]amino}-5-methyl-3-oxoheptyl)cysteine
N-acetyl-S-(4-(2-(2-(2-(hydroxyamino)-2-oxoethyl)heptanoyl)hexahydropyridazine-3-carboxamido)-5-methyl-3-oxoheptyl)-L-cysteine

2D Structure

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2D Structure of (2R)-2-acetamido-3-[4-[[2-[2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-5-methyl-3-oxoheptyl]sulfanylpropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7207 72.07%
Caco-2 - 0.8414 84.14%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6711 67.11%
OATP2B1 inhibitior - 0.5628 56.28%
OATP1B1 inhibitior + 0.8423 84.23%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6498 64.98%
P-glycoprotein inhibitior + 0.6663 66.63%
P-glycoprotein substrate + 0.7595 75.95%
CYP3A4 substrate + 0.6935 69.35%
CYP2C9 substrate + 0.5928 59.28%
CYP2D6 substrate - 0.8651 86.51%
CYP3A4 inhibition - 0.8109 81.09%
CYP2C9 inhibition - 0.7904 79.04%
CYP2C19 inhibition - 0.7886 78.86%
CYP2D6 inhibition - 0.8750 87.50%
CYP1A2 inhibition - 0.8535 85.35%
CYP2C8 inhibition - 0.5608 56.08%
CYP inhibitory promiscuity - 0.9934 99.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.4922 49.22%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.9285 92.85%
Skin irritation - 0.7672 76.72%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6406 64.06%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5926 59.26%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4541 45.41%
Acute Oral Toxicity (c) III 0.6073 60.73%
Estrogen receptor binding + 0.7351 73.51%
Androgen receptor binding + 0.6383 63.83%
Thyroid receptor binding - 0.4908 49.08%
Glucocorticoid receptor binding + 0.5723 57.23%
Aromatase binding + 0.6566 65.66%
PPAR gamma + 0.5585 55.85%
Honey bee toxicity - 0.8379 83.79%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5590 55.90%
Fish aquatic toxicity + 0.6521 65.21%

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 99.71% 98.95%
CHEMBL321 P14780 Matrix metalloproteinase 9 99.46% 92.12%
CHEMBL283 P08254 Matrix metalloproteinase 3 99.07% 97.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 98.93% 94.66%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.38% 97.25%
CHEMBL332 P03956 Matrix metalloproteinase-1 97.78% 94.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.49% 93.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.30% 96.31%
CHEMBL4801 P29466 Caspase-1 96.40% 96.85%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.39% 96.09%
CHEMBL4073 P09237 Matrix metalloproteinase 7 96.26% 97.56%
CHEMBL340 P08684 Cytochrome P450 3A4 95.05% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.98% 99.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 94.68% 96.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.47% 98.33%
CHEMBL2514 O95665 Neurotensin receptor 2 94.42% 100.00%
CHEMBL3776 Q14790 Caspase-8 94.03% 97.06%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.95% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.91% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 93.84% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.55% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.80% 97.64%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.68% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.25% 97.09%
CHEMBL1865 Q9UBN7 Histone deacetylase 6 91.19% 97.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.07% 90.08%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 89.75% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.62% 94.45%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.38% 98.24%
CHEMBL256 P0DMS8 Adenosine A3 receptor 88.91% 95.93%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.81% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.72% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.33% 97.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.22% 91.81%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.81% 92.88%
CHEMBL5255 O00206 Toll-like receptor 4 87.81% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.55% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.94% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.89% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.60% 89.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.38% 92.86%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.93% 97.86%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.74% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.71% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.58% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.39% 99.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.15% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.05% 94.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.22% 95.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.85% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.98% 91.11%
CHEMBL5028 O14672 ADAM10 82.66% 97.50%
CHEMBL230 P35354 Cyclooxygenase-2 81.61% 89.63%
CHEMBL299 P17252 Protein kinase C alpha 80.96% 98.03%
CHEMBL4123 P30989 Neurotensin receptor 1 80.35% 96.67%

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 132294
LOTUS LTS0273117
wikiData Q82906346