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(5R)-5-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-2-methyl-1,2-oxazolidine

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 cefef524-d9b2-471c-9e01-d1548d0c44b1
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name (5R)-5-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-2-methyl-1,2-oxazolidine
SMILES (Canonical) CN1CCC(O1)C2=NC=CC3=C2NC4=C3C=CC(=C4)Br
SMILES (Isomeric) CN1CC[C@@H](O1)C2=NC=CC3=C2NC4=C3C=CC(=C4)Br
InChI InChI=1S/C15H14BrN3O/c1-19-7-5-13(20-19)15-14-11(4-6-17-15)10-3-2-9(16)8-12(10)18-14/h2-4,6,8,13,18H,5,7H2,1H3/t13-/m1/s1
InChI Key FJNATDQAXALGTR-CYBMUJFWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H14BrN3O
Molecular Weight 332.19 g/mol
Exact Mass 331.03202 g/mol
Topological Polar Surface Area (TPSA) 41.20 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R)-5-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-2-methyl-1,2-oxazolidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.5550 55.50%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.4711 47.11%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.9367 93.67%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6681 66.81%
P-glycoprotein inhibitior - 0.7890 78.90%
P-glycoprotein substrate + 0.5533 55.33%
CYP3A4 substrate + 0.5600 56.00%
CYP2C9 substrate - 0.8066 80.66%
CYP2D6 substrate - 0.6599 65.99%
CYP3A4 inhibition + 0.5083 50.83%
CYP2C9 inhibition - 0.6801 68.01%
CYP2C19 inhibition - 0.5629 56.29%
CYP2D6 inhibition - 0.7782 77.82%
CYP1A2 inhibition + 0.5965 59.65%
CYP2C8 inhibition - 0.6905 69.05%
CYP inhibitory promiscuity + 0.6056 60.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8010 80.10%
Carcinogenicity (trinary) Non-required 0.5594 55.94%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9892 98.92%
Skin irritation - 0.7512 75.12%
Skin corrosion - 0.9136 91.36%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7782 77.82%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6302 63.02%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9408 94.08%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.7680 76.80%
Androgen receptor binding + 0.8078 80.78%
Thyroid receptor binding + 0.7201 72.01%
Glucocorticoid receptor binding + 0.7257 72.57%
Aromatase binding + 0.8356 83.56%
PPAR gamma + 0.7096 70.96%
Honey bee toxicity - 0.9224 92.24%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.6462 64.62%

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 97.86% 96.09%
CHEMBL240 Q12809 HERG 96.78% 89.76%
CHEMBL2581 P07339 Cathepsin D 93.61% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.54% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.40% 93.40%
CHEMBL1951 P21397 Monoamine oxidase A 92.34% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.19% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.95% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 90.04% 98.59%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 87.98% 80.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.76% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.60% 91.11%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 87.54% 98.33%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 87.30% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.06% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.98% 89.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 86.90% 85.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.71% 94.45%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.25% 83.57%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.17% 88.56%
CHEMBL1781 P11387 DNA topoisomerase I 84.68% 97.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.68% 94.80%
CHEMBL4208 P20618 Proteasome component C5 84.26% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.18% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.69% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.44% 96.00%
CHEMBL202 P00374 Dihydrofolate reductase 83.13% 89.92%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.88% 86.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.52% 94.75%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.49% 93.65%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.16% 98.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.40% 95.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.88% 100.00%

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 15939200
LOTUS LTS0248615
wikiData Q104996226