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Circinamide

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 b5ca5a86-be0e-411e-986f-38e799dad9bd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name (2S,3S)-3-[[(2S)-1-[bis(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H34N4O5/c1-12(2)11-13(21-16(23)14-15(27-14)18(25)26)17(24)22(9-5-3-7-19)10-6-4-8-20/h12-15H,3-11,19-20H2,1-2H3,(H,21,23)(H,25,26)/t13-,14-,15-/m0/s1
InChI Key QQVXQLBKFHMJOV-KKUMJFAQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C18H34N4O5
Molecular Weight 386.50 g/mol
Exact Mass 386.25292020 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -0.32
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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(2S,3S)-3-[[(2S)-1-[bis(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
(2S,3S)-3-(((1R,2R)-1-(bis(4-aminobutyl)carbamoyl)-2-methylbutyl)-C-hydroxycarbonimidoyl)oxirane-2-carboxylate
(2S,3S)-3-(((2S)-1-(bis(4-aminobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic acid
(2S,3S)-3-{[(1R,2R)-1-[bis(4-aminobutyl)carbamoyl]-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylate
RefChem:126335
SCHEMBL1230639
CHEBI:215028

2D Structure

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2D Structure of Circinamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6332 63.32%
Caco-2 - 0.7514 75.14%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.5896 58.96%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7659 76.59%
P-glycoprotein inhibitior - 0.6838 68.38%
P-glycoprotein substrate + 0.5786 57.86%
CYP3A4 substrate + 0.5642 56.42%
CYP2C9 substrate - 0.7947 79.47%
CYP2D6 substrate - 0.8203 82.03%
CYP3A4 inhibition - 0.8217 82.17%
CYP2C9 inhibition - 0.9081 90.81%
CYP2C19 inhibition - 0.8312 83.12%
CYP2D6 inhibition - 0.9143 91.43%
CYP1A2 inhibition - 0.8997 89.97%
CYP2C8 inhibition - 0.9299 92.99%
CYP inhibitory promiscuity - 0.9889 98.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5883 58.83%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.9684 96.84%
Skin irritation - 0.7699 76.99%
Skin corrosion - 0.9228 92.28%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4756 47.56%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8728 87.28%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6279 62.79%
Acute Oral Toxicity (c) III 0.5722 57.22%
Estrogen receptor binding - 0.5308 53.08%
Androgen receptor binding + 0.6552 65.52%
Thyroid receptor binding + 0.6650 66.50%
Glucocorticoid receptor binding + 0.6226 62.26%
Aromatase binding - 0.5336 53.36%
PPAR gamma + 0.6185 61.85%
Honey bee toxicity - 0.8985 89.85%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.6644 66.44%

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
CHEMBL3837 P07711 Cathepsin L 98.82% 96.61%
CHEMBL2581 P07339 Cathepsin D 96.50% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 95.77% 98.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.49% 96.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.37% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.76% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.44% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.18% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.57% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.19% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 89.85% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.24% 90.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.07% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.55% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 86.78% 91.19%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.67% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.91% 96.00%
CHEMBL5028 O14672 ADAM10 85.01% 97.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.53% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 84.52% 90.20%
CHEMBL3401 O75469 Pregnane X receptor 83.85% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.79% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.70% 96.95%
CHEMBL3308 P55212 Caspase-6 82.62% 97.56%
CHEMBL3776 Q14790 Caspase-8 82.16% 97.06%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 82.00% 95.55%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.82% 93.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.81% 98.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.04% 92.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.04% 95.89%

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 21601944
LOTUS LTS0093566
wikiData Q104246479