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N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine

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 cc572cd8-fb22-4ae3-847b-6875f3741413
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
SMILES (Canonical) CC(C)C1C=CC(=O)NCCCCC(C(=O)N1)NC(=O)C(C(C)C)NC(=O)NC(C(C)C)C(=O)O
SMILES (Isomeric) CC(C)C1C=CC(=O)NCCCCC(C(=O)N1)NC(=O)C(C(C)C)NC(=O)NC(C(C)C)C(=O)O
InChI InChI=1S/C24H41N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h10-11,13-17,19-20H,7-9,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)
InChI Key AIMDTYKFJMYVNG-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H41N5O6
Molecular Weight 495.60 g/mol
Exact Mass 495.30568404 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.90
H-Bond Acceptor 5
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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PD194912
Q27465551

2D Structure

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2D Structure of N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8431 84.31%
Caco-2 - 0.8263 82.63%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.6798 67.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8890 88.90%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8574 85.74%
P-glycoprotein inhibitior - 0.5162 51.62%
P-glycoprotein substrate + 0.6657 66.57%
CYP3A4 substrate + 0.5785 57.85%
CYP2C9 substrate - 0.6090 60.90%
CYP2D6 substrate - 0.8953 89.53%
CYP3A4 inhibition - 0.8870 88.70%
CYP2C9 inhibition - 0.8889 88.89%
CYP2C19 inhibition - 0.8583 85.83%
CYP2D6 inhibition - 0.9437 94.37%
CYP1A2 inhibition - 0.9073 90.73%
CYP2C8 inhibition - 0.7962 79.62%
CYP inhibitory promiscuity - 0.9862 98.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6511 65.11%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9532 95.32%
Skin irritation - 0.7707 77.07%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5480 54.80%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8730 87.30%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6191 61.91%
Acute Oral Toxicity (c) III 0.6142 61.42%
Estrogen receptor binding + 0.7718 77.18%
Androgen receptor binding - 0.5119 51.19%
Thyroid receptor binding + 0.6747 67.47%
Glucocorticoid receptor binding + 0.6477 64.77%
Aromatase binding + 0.6818 68.18%
PPAR gamma + 0.5893 58.93%
Honey bee toxicity - 0.9274 92.74%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.4206 42.06%

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 97.69% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.40% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.03% 93.56%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.32% 98.24%
CHEMBL221 P23219 Cyclooxygenase-1 91.12% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.81% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.80% 96.09%
CHEMBL4072 P07858 Cathepsin B 90.76% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.53% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.47% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.98% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.89% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.84% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.24% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.90% 93.00%
CHEMBL4208 P20618 Proteasome component C5 84.40% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.83% 100.00%
CHEMBL3776 Q14790 Caspase-8 83.36% 97.06%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.39% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.71% 95.89%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.50% 88.42%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.46% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.18% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.36% 98.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.31% 94.33%

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 75083844
LOTUS LTS0018081
wikiData Q103816152