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[(5S)-5-(6-Bromo-1H-indol-3-yl)-4,5-dihydro-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone

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 28e88841-b0ca-407d-b861-b5cbf2db0d97
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name [(4S)-4-(6-bromo-1H-indol-3-yl)-4,5-dihydro-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone
SMILES (Canonical) C1C(N=C(N1)C(=O)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=CC(=C5)Br
SMILES (Isomeric) C1[C@@H](N=C(N1)C(=O)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=CC(=C5)Br
InChI InChI=1S/C20H15BrN4O/c21-11-5-6-13-14(8-23-17(13)7-11)18-10-24-20(25-18)19(26)15-9-22-16-4-2-1-3-12(15)16/h1-9,18,22-23H,10H2,(H,24,25)/t18-/m1/s1
InChI Key BYNAFSYAUGRDSZ-GOSISDBHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H15BrN4O
Molecular Weight 407.30 g/mol
Exact Mass 406.04292 g/mol
Topological Polar Surface Area (TPSA) 73.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(5S)-5-(6-Bromo-1H-indol-3-yl)-4,5-dihydro-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 - 0.5991 59.91%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4513 45.13%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.9204 92.04%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9491 94.91%
P-glycoprotein inhibitior + 0.6697 66.97%
P-glycoprotein substrate - 0.6520 65.20%
CYP3A4 substrate + 0.6163 61.63%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition - 0.5828 58.28%
CYP2C9 inhibition - 0.5591 55.91%
CYP2C19 inhibition + 0.5302 53.02%
CYP2D6 inhibition - 0.8123 81.23%
CYP1A2 inhibition + 0.9029 90.29%
CYP2C8 inhibition + 0.7545 75.45%
CYP inhibitory promiscuity + 0.7431 74.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7810 78.10%
Carcinogenicity (trinary) Non-required 0.7037 70.37%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9893 98.93%
Skin irritation - 0.8001 80.01%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7586 75.86%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8683 86.83%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8930 89.30%
Acute Oral Toxicity (c) III 0.6016 60.16%
Estrogen receptor binding + 0.8782 87.82%
Androgen receptor binding + 0.7915 79.15%
Thyroid receptor binding + 0.6244 62.44%
Glucocorticoid receptor binding + 0.8235 82.35%
Aromatase binding + 0.8076 80.76%
PPAR gamma + 0.8238 82.38%
Honey bee toxicity - 0.8596 85.96%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.5513 55.13%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL240 Q12809 HERG 96.11% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.76% 96.09%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 91.98% 96.11%
CHEMBL2535 P11166 Glucose transporter 91.97% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.36% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 88.05% 98.59%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.02% 89.44%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.85% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.10% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.61% 89.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.31% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.66% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.10% 97.09%
CHEMBL2581 P07339 Cathepsin D 85.04% 98.95%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.67% 90.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.32% 92.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.25% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.75% 94.45%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.73% 96.39%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.46% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.16% 93.03%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.40% 94.62%
CHEMBL4208 P20618 Proteasome component C5 81.10% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.90% 92.62%
CHEMBL1951 P21397 Monoamine oxidase A 80.38% 91.49%

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 155288805
LOTUS LTS0273022
wikiData Q104949577