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SB200437

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 638407b2-1b06-476b-a3a1-778832c55ea1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name (1'S,6'S,7'R,8R,9'S)-4,4,6',10',10'-pentamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H33N3O4/c1-15-8-10-30-14-25-13-26(24(4,5)18(25)12-27(15,30)22(32)29-25)16-6-7-17-20(19(16)28-21(26)31)33-11-9-23(2,3)34-17/h6-7,9,11,15,18H,8,10,12-14H2,1-5H3,(H,28,31)(H,29,32)/t15-,18-,25+,26+,27+/m0/s1
InChI Key BURSJVCDMSDLOC-VPLCTNQWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H33N3O4
Molecular Weight 463.60 g/mol
Exact Mass 463.24710654 g/mol
Topological Polar Surface Area (TPSA) 79.90 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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SB-200437
RefChem:931372
SB 200437
(1'S,6'S,7'R,8R,9'S)-4,4,6',10',10'-Pentamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione
CHEBI:216340

2D Structure

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2D Structure of SB200437

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9705 97.05%
Caco-2 - 0.6836 68.36%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.5451 54.51%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8986 89.86%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9433 94.33%
P-glycoprotein inhibitior + 0.6734 67.34%
P-glycoprotein substrate + 0.6941 69.41%
CYP3A4 substrate + 0.6818 68.18%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate + 0.3621 36.21%
CYP3A4 inhibition - 0.8693 86.93%
CYP2C9 inhibition - 0.7473 74.73%
CYP2C19 inhibition - 0.7117 71.17%
CYP2D6 inhibition - 0.7730 77.30%
CYP1A2 inhibition - 0.8897 88.97%
CYP2C8 inhibition + 0.4825 48.25%
CYP inhibitory promiscuity - 0.8654 86.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5912 59.12%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9682 96.82%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8420 84.20%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5465 54.65%
skin sensitisation - 0.8467 84.67%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5656 56.56%
Acute Oral Toxicity (c) III 0.6533 65.33%
Estrogen receptor binding + 0.7848 78.48%
Androgen receptor binding + 0.7454 74.54%
Thyroid receptor binding + 0.6499 64.99%
Glucocorticoid receptor binding + 0.6810 68.10%
Aromatase binding + 0.7340 73.40%
PPAR gamma + 0.7133 71.33%
Honey bee toxicity - 0.7807 78.07%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9721 97.21%

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 96.30% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.79% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.99% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.66% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.08% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.15% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.47% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.77% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.04% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.87% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.67% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.52% 91.11%
CHEMBL4208 P20618 Proteasome component C5 86.23% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.93% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.32% 93.99%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.55% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.85% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.76% 93.04%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.68% 94.78%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.61% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.36% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 82.35% 94.75%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.12% 96.39%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.86% 95.48%
CHEMBL1871 P10275 Androgen Receptor 80.34% 96.43%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.22% 91.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.08% 94.00%

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 10095935
LOTUS LTS0108184
wikiData Q77564150