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Kyanamide

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 53d291d5-2198-44a6-9cb0-b69fbe6ebb11
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H73N9O11/c1-8-9-11-20-42(63)55-36(21-23-41(53)62)46(65)59-45-31(6)72-52(71)44(30(4)5)58-48(67)39(27-33-28-54-35-19-15-14-18-34(33)35)60(7)51(70)40(26-32-16-12-10-13-17-32)61-43(64)24-22-37(50(61)69)56-47(66)38(25-29(2)3)57-49(45)68/h10,12-19,28-31,36-40,43-45,54,64H,8-9,11,20-27H2,1-7H3,(H2,53,62)(H,55,63)(H,56,66)(H,57,68)(H,58,67)(H,59,65)/t31-,36+,37+,38+,39+,40+,43-,44+,45+/m1/s1
InChI Key JVVDUOFFWLHVFE-NUOSYCILSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C52H73N9O11
Molecular Weight 1000.20 g/mol
Exact Mass 999.54295418 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Kyanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7528 75.28%
Caco-2 - 0.8712 87.12%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3195 31.95%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8239 82.39%
OATP1B3 inhibitior + 0.9177 91.77%
MATE1 inhibitior - 0.5200 52.00%
OCT2 inhibitior - 0.8822 88.22%
BSEP inhibitior + 0.9346 93.46%
P-glycoprotein inhibitior + 0.7526 75.26%
P-glycoprotein substrate + 0.8868 88.68%
CYP3A4 substrate + 0.7452 74.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8479 84.79%
CYP3A4 inhibition + 0.6207 62.07%
CYP2C9 inhibition - 0.8515 85.15%
CYP2C19 inhibition - 0.8513 85.13%
CYP2D6 inhibition - 0.8788 87.88%
CYP1A2 inhibition - 0.9119 91.19%
CYP2C8 inhibition + 0.7220 72.20%
CYP inhibitory promiscuity - 0.9036 90.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5990 59.90%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.7931 79.31%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3770 37.70%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8891 88.91%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8602 86.02%
Acute Oral Toxicity (c) III 0.6056 60.56%
Estrogen receptor binding + 0.8305 83.05%
Androgen receptor binding + 0.6610 66.10%
Thyroid receptor binding + 0.6330 63.30%
Glucocorticoid receptor binding + 0.5373 53.73%
Aromatase binding + 0.6420 64.20%
PPAR gamma + 0.7933 79.33%
Honey bee toxicity - 0.7095 70.95%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9304 93.04%

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 99.95% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.34% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.50% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.66% 96.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.44% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.22% 97.64%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.94% 92.08%
CHEMBL3837 P07711 Cathepsin L 95.27% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.88% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.69% 90.08%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 94.40% 88.42%
CHEMBL1949 P62937 Cyclophilin A 94.17% 98.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.16% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 93.80% 90.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 93.13% 91.81%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.90% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.56% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.42% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.06% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.58% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.81% 95.00%
CHEMBL3891 P07384 Calpain 1 88.65% 93.04%
CHEMBL4644 P41968 Melanocortin receptor 3 88.25% 99.52%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.76% 94.66%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 86.73% 100.00%
CHEMBL4608 P33032 Melanocortin receptor 5 86.71% 97.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.79% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.18% 95.89%
CHEMBL4072 P07858 Cathepsin B 84.84% 93.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.33% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.20% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.06% 93.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.85% 88.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.29% 92.12%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.92% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.86% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.75% 89.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.51% 92.32%
CHEMBL255 P29275 Adenosine A2b receptor 81.41% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.23% 93.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.98% 82.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.78% 97.29%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.52% 95.71%
CHEMBL3729 P22748 Carbonic anhydrase IV 80.08% 99.23%

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 146682223
LOTUS LTS0171927
wikiData Q105135980