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2-[[1-[6-(Diaminomethylideneamino)-2-(3-methylbut-2-enoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic 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 f07fe9b6-26c5-4c8c-8a8b-c46dbc8c5a1e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[1-[6-(diaminomethylideneamino)-2-(3-methylbut-2-enoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H44N6O5/c1-7-18-14-32(22(17(18)6)23(34)31-20(25(36)37)12-15(2)3)24(35)19(30-21(33)13-16(4)5)10-8-9-11-29-26(27)28/h7,13,15,17,19-20,22H,8-12,14H2,1-6H3,(H,30,33)(H,31,34)(H,36,37)(H4,27,28,29)
InChI Key GJZRJQAXSVMSAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H44N6O5
Molecular Weight 520.70 g/mol
Exact Mass 520.33731853 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[1-[6-(Diaminomethylideneamino)-2-(3-methylbut-2-enoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7393 73.93%
Caco-2 - 0.8341 83.41%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5509 55.09%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8660 86.60%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.7618 76.18%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6338 63.38%
P-glycoprotein inhibitior + 0.6531 65.31%
P-glycoprotein substrate + 0.8188 81.88%
CYP3A4 substrate + 0.6569 65.69%
CYP2C9 substrate + 0.6147 61.47%
CYP2D6 substrate - 0.8823 88.23%
CYP3A4 inhibition - 0.8713 87.13%
CYP2C9 inhibition - 0.7828 78.28%
CYP2C19 inhibition - 0.7585 75.85%
CYP2D6 inhibition - 0.8920 89.20%
CYP1A2 inhibition - 0.8029 80.29%
CYP2C8 inhibition - 0.7108 71.08%
CYP inhibitory promiscuity - 0.9787 97.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5839 58.39%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9621 96.21%
Skin irritation - 0.7528 75.28%
Skin corrosion - 0.9093 90.93%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5071 50.71%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5132 51.32%
skin sensitisation - 0.8402 84.02%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5866 58.66%
Acute Oral Toxicity (c) III 0.6298 62.98%
Estrogen receptor binding + 0.6856 68.56%
Androgen receptor binding + 0.5482 54.82%
Thyroid receptor binding + 0.5681 56.81%
Glucocorticoid receptor binding + 0.6522 65.22%
Aromatase binding + 0.6284 62.84%
PPAR gamma + 0.6082 60.82%
Honey bee toxicity - 0.8330 83.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9647 96.47%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.55% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.03% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 95.48% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.32% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.95% 98.33%
CHEMBL3837 P07711 Cathepsin L 93.79% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.77% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.66% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 93.09% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.08% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.27% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.21% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.18% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.44% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.43% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.56% 93.00%
CHEMBL5028 O14672 ADAM10 85.92% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.69% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 85.28% 90.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.61% 93.10%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.31% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.06% 95.56%
CHEMBL204 P00734 Thrombin 83.95% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.68% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.02% 82.69%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.67% 97.50%

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 74070971
LOTUS LTS0246365
wikiData Q104167237