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cyclo[2Abz-Pro-D-N(Me)Phe-D-Ala-Ile]

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 da4aae69-4533-4b8e-bd9d-8668c828f191
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (7S,10R,13R,16S)-10-benzyl-16-[(2S)-butan-2-yl]-9,13-dimethyl-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H39N5O5/c1-5-19(2)26-29(39)33-23-15-10-9-14-22(23)30(40)36-17-11-16-24(36)31(41)35(4)25(18-21-12-7-6-8-13-21)28(38)32-20(3)27(37)34-26/h6-10,12-15,19-20,24-26H,5,11,16-18H2,1-4H3,(H,32,38)(H,33,39)(H,34,37)/t19-,20+,24-,25+,26-/m0/s1
InChI Key YTLVJHJIRIHWGD-ZIWTYUHTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H39N5O5
Molecular Weight 561.70 g/mol
Exact Mass 561.29511936 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[2Abz-Pro-D-N(Me)Phe-D-Ala-Ile]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7496 74.96%
Caco-2 - 0.7296 72.96%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6431 64.31%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.8337 83.37%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9794 97.94%
P-glycoprotein inhibitior + 0.8854 88.54%
P-glycoprotein substrate + 0.8034 80.34%
CYP3A4 substrate + 0.6748 67.48%
CYP2C9 substrate + 0.8027 80.27%
CYP2D6 substrate - 0.8791 87.91%
CYP3A4 inhibition - 0.6637 66.37%
CYP2C9 inhibition - 0.7073 70.73%
CYP2C19 inhibition - 0.8329 83.29%
CYP2D6 inhibition - 0.8594 85.94%
CYP1A2 inhibition - 0.8918 89.18%
CYP2C8 inhibition - 0.5893 58.93%
CYP inhibitory promiscuity - 0.9296 92.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6905 69.05%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9698 96.98%
Skin irritation - 0.8061 80.61%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7267 72.67%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6238 62.38%
skin sensitisation - 0.9080 90.80%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4737 47.37%
Acute Oral Toxicity (c) III 0.7337 73.37%
Estrogen receptor binding + 0.6663 66.63%
Androgen receptor binding + 0.7198 71.98%
Thyroid receptor binding + 0.5428 54.28%
Glucocorticoid receptor binding + 0.7450 74.50%
Aromatase binding - 0.5705 57.05%
PPAR gamma + 0.7594 75.94%
Honey bee toxicity - 0.8441 84.41%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9846 98.46%

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 99.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.90% 96.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.88% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.00% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.48% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.02% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 93.89% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.40% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 93.37% 97.05%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.09% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.12% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.03% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 88.32% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 88.30% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.92% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.85% 82.69%
CHEMBL4208 P20618 Proteasome component C5 86.69% 90.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.50% 92.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.46% 97.09%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 85.99% 95.48%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.28% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.63% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.43% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.37% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.06% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.76% 97.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.25% 99.18%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.49% 90.24%

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 44715319
LOTUS LTS0070423
wikiData Q105361688