PlantaeDB Logo
Login Sign-up

(2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide

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 557831c4-c6cd-4930-81a2-990418945075
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)43(53)36(27(3)4)46-41(52)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(42-44-22-24-56-42)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52)/t28?,29?,30-,32+,33+,34-,36+,37+,38+,39-/m1/s1
InChI Key OJSUENRPBJADBN-GGFSSRJRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H70N6O6S
Molecular Weight 799.10 g/mol
Exact Mass 798.50775515 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.58
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 22

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8806 88.06%
Caco-2 - 0.8447 84.47%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5545 55.45%
OATP2B1 inhibitior - 0.5631 56.31%
OATP1B1 inhibitior + 0.8364 83.64%
OATP1B3 inhibitior + 0.9203 92.03%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9429 94.29%
P-glycoprotein inhibitior + 0.7606 76.06%
P-glycoprotein substrate + 0.9249 92.49%
CYP3A4 substrate + 0.7192 71.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7456 74.56%
CYP3A4 inhibition + 0.5985 59.85%
CYP2C9 inhibition - 0.6393 63.93%
CYP2C19 inhibition + 0.5603 56.03%
CYP2D6 inhibition - 0.8941 89.41%
CYP1A2 inhibition - 0.7699 76.99%
CYP2C8 inhibition + 0.6854 68.54%
CYP inhibitory promiscuity - 0.6006 60.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6322 63.22%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.7911 79.11%
Skin corrosion - 0.9193 91.93%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7435 74.35%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.7159 71.59%
skin sensitisation - 0.8751 87.51%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8720 87.20%
Acute Oral Toxicity (c) III 0.6726 67.26%
Estrogen receptor binding + 0.7843 78.43%
Androgen receptor binding + 0.7356 73.56%
Thyroid receptor binding + 0.5392 53.92%
Glucocorticoid receptor binding + 0.7579 75.79%
Aromatase binding + 0.6244 62.44%
PPAR gamma + 0.7523 75.23%
Honey bee toxicity - 0.7283 72.83%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9414 94.14%

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
CHEMBL2581 P07339 Cathepsin D 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.58% 96.09%
CHEMBL4208 P20618 Proteasome component C5 94.53% 90.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.01% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.74% 99.17%
CHEMBL5203 P33316 dUTP pyrophosphatase 92.53% 99.18%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.35% 95.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.69% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.95% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.30% 90.17%
CHEMBL4072 P07858 Cathepsin B 87.81% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.20% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.98% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.85% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 85.95% 91.19%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.47% 97.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.67% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.08% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.91% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.42% 90.71%
CHEMBL2535 P11166 Glucose transporter 82.31% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.27% 92.62%
CHEMBL4393 P39900 Matrix metalloproteinase 12 80.74% 92.22%
CHEMBL255 P29275 Adenosine A2b receptor 80.57% 98.59%

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 101033360
LOTUS LTS0015114
wikiData Q104399049