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N,2-dimethyl-N-[1-[methyl-[3-methyl-1-[methyl-[3-methyl-1-[methyl-[3-methyl-1-[methyl-[3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide

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 b067f479-115a-419e-9f45-31bac985e5cc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives
IUPAC Name N,2-dimethyl-N-[1-[methyl-[3-methyl-1-[methyl-[3-methyl-1-[methyl-[3-methyl-1-[methyl-[3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide
SMILES (Canonical) CC(C)C(C(=O)N1CCCC1C2=NC=CS2)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)N(C)C(=O)C(C)CCCCC#C
SMILES (Isomeric) CC(C)C(C(=O)N1CCCC1C2=NC=CS2)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)N(C)C(=O)C(C)CCCCC#C
InChI InChI=1S/C44H73N7O6S/c1-17-18-19-20-22-31(10)39(52)46(12)32(11)40(53)47(13)34(27(2)3)41(54)48(14)35(28(4)5)42(55)49(15)36(29(6)7)43(56)50(16)37(30(8)9)44(57)51-25-21-23-33(51)38-45-24-26-58-38/h1,24,26-37H,18-23,25H2,2-16H3
InChI Key HAXFUPMEEWESKW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H73N7O6S
Molecular Weight 828.20 g/mol
Exact Mass 827.53430425 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.42
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N,2-dimethyl-N-[1-[methyl-[3-methyl-1-[methyl-[3-methyl-1-[methyl-[3-methyl-1-[methyl-[3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7732 77.32%
Caco-2 - 0.8501 85.01%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5193 51.93%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.8881 88.81%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6949 69.49%
P-glycoprotein inhibitior + 0.7510 75.10%
P-glycoprotein substrate + 0.7120 71.20%
CYP3A4 substrate + 0.6724 67.24%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition - 0.6885 68.85%
CYP2C9 inhibition - 0.6355 63.55%
CYP2C19 inhibition - 0.5564 55.64%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.7942 79.42%
CYP2C8 inhibition - 0.6439 64.39%
CYP inhibitory promiscuity - 0.7279 72.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6674 66.74%
Eye corrosion - 0.9804 98.04%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.7489 74.89%
Skin corrosion - 0.8795 87.95%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4437 44.37%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8575 85.75%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7431 74.31%
Acute Oral Toxicity (c) III 0.6766 67.66%
Estrogen receptor binding + 0.8002 80.02%
Androgen receptor binding + 0.6828 68.28%
Thyroid receptor binding + 0.5908 59.08%
Glucocorticoid receptor binding + 0.7046 70.46%
Aromatase binding + 0.6313 63.13%
PPAR gamma + 0.7294 72.94%
Honey bee toxicity - 0.8669 86.69%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9085 90.85%

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 99.56% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.43% 98.95%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.75% 98.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.85% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.95% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 89.57% 90.17%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.97% 99.18%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.10% 90.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.76% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.64% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.36% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.93% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.88% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.33% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.54% 96.00%
CHEMBL202 P00374 Dihydrofolate reductase 81.53% 89.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.49% 94.33%
CHEMBL1978 P11511 Cytochrome P450 19A1 81.44% 91.76%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.63% 91.43%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.57% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.56% 93.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.54% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 80.52% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.37% 97.25%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.30% 97.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85286949
LOTUS LTS0174208
wikiData Q104167668