PlantaeDB Logo
Login Sign-up

Methyl 2-[1-[2-[[2-[bis(3-methylbut-2-enyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

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

Top
Internal ID aec3a587-06c7-4e5d-ae91-33186bf388e4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name methyl 2-[1-[2-[[2-[bis(3-methylbut-2-enyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48N4O4S/c1-10-22(8)26(33(16-13-19(2)3)17-14-20(4)5)27(35)32-25(21(6)7)29(36)34-15-11-12-24(34)28-31-23(18-39-28)30(37)38-9/h13-14,18,21-22,24-26H,10-12,15-17H2,1-9H3,(H,32,35)
InChI Key QGQGLBPVZHTZGT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H48N4O4S
Molecular Weight 560.80 g/mol
Exact Mass 560.33962720 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.38
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Methyl 2-[1-[2-[[2-[bis(3-methylbut-2-enyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8778 87.78%
Caco-2 - 0.7244 72.44%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4853 48.53%
OATP2B1 inhibitior - 0.7113 71.13%
OATP1B1 inhibitior + 0.8293 82.93%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.6086 60.86%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8176 81.76%
P-glycoprotein inhibitior + 0.7661 76.61%
P-glycoprotein substrate + 0.7042 70.42%
CYP3A4 substrate + 0.6662 66.62%
CYP2C9 substrate - 0.7750 77.50%
CYP2D6 substrate - 0.7882 78.82%
CYP3A4 inhibition - 0.8180 81.80%
CYP2C9 inhibition - 0.5427 54.27%
CYP2C19 inhibition + 0.6708 67.08%
CYP2D6 inhibition - 0.9203 92.03%
CYP1A2 inhibition - 0.6824 68.24%
CYP2C8 inhibition - 0.6082 60.82%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6269 62.69%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9472 94.72%
Skin irritation - 0.7646 76.46%
Skin corrosion - 0.9078 90.78%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4430 44.30%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8504 85.04%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4903 49.03%
Acute Oral Toxicity (c) III 0.6348 63.48%
Estrogen receptor binding + 0.7069 70.69%
Androgen receptor binding - 0.4869 48.69%
Thyroid receptor binding + 0.5296 52.96%
Glucocorticoid receptor binding + 0.6059 60.59%
Aromatase binding + 0.5746 57.46%
PPAR gamma + 0.5763 57.63%
Honey bee toxicity - 0.8580 85.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9925 99.25%

Targets

Top

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 98.27% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.63% 98.95%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.98% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.90% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.17% 91.19%
CHEMBL4072 P07858 Cathepsin B 89.99% 93.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.01% 93.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.52% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.20% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.95% 99.23%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 86.72% 81.88%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.35% 92.62%
CHEMBL4208 P20618 Proteasome component C5 85.82% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.55% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.35% 96.90%
CHEMBL3691 Q13822 Autotaxin 85.17% 96.39%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.96% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.21% 97.21%
CHEMBL5028 O14672 ADAM10 83.64% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.50% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.20% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.55% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.26% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.84% 96.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.08% 97.47%

Plants that contains it

Top
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

Top
PubChem 73838096
LOTUS LTS0168508
wikiData Q104195802