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2-[3-[(2R,5R)-5-[(R)-(6-bromo-1H-indol-3-yl)-(6-bromo-3-oxo-1H-2,1-benzoxazol-7-yl)-hydroxymethyl]-3,6-dioxopiperazin-2-yl]propyl]guanidine

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 c254d549-1b70-4a6c-ab55-8edc1d5a521e
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name 2-[3-[(2R,5R)-5-[(R)-(6-bromo-1H-indol-3-yl)-(6-bromo-3-oxo-1H-2,1-benzoxazol-7-yl)-hydroxymethyl]-3,6-dioxopiperazin-2-yl]propyl]guanidine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H23Br2N7O5/c25-10-3-4-11-13(9-30-16(11)8-10)24(37,17-14(26)6-5-12-18(17)33-38-22(12)36)19-21(35)31-15(20(34)32-19)2-1-7-29-23(27)28/h3-6,8-9,15,19,30,33,37H,1-2,7H2,(H,31,35)(H,32,34)(H4,27,28,29)/t15-,19+,24-/m1/s1
InChI Key HHZVDLQSGVLYRE-YOQPTCTGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H23Br2N7O5
Molecular Weight 649.30 g/mol
Exact Mass 649.01069 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-[(2R,5R)-5-[(R)-(6-bromo-1H-indol-3-yl)-(6-bromo-3-oxo-1H-2,1-benzoxazol-7-yl)-hydroxymethyl]-3,6-dioxopiperazin-2-yl]propyl]guanidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7837 78.37%
Caco-2 - 0.8895 88.95%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4876 48.76%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior + 0.8483 84.83%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9315 93.15%
P-glycoprotein inhibitior + 0.6872 68.72%
P-glycoprotein substrate + 0.7035 70.35%
CYP3A4 substrate + 0.6721 67.21%
CYP2C9 substrate - 0.5942 59.42%
CYP2D6 substrate - 0.8469 84.69%
CYP3A4 inhibition - 0.8044 80.44%
CYP2C9 inhibition - 0.7050 70.50%
CYP2C19 inhibition - 0.6584 65.84%
CYP2D6 inhibition - 0.8176 81.76%
CYP1A2 inhibition - 0.6707 67.07%
CYP2C8 inhibition + 0.7793 77.93%
CYP inhibitory promiscuity - 0.8446 84.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5032 50.32%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9461 94.61%
Skin irritation - 0.7676 76.76%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3963 39.63%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5665 56.65%
skin sensitisation - 0.8220 82.20%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8890 88.90%
Acute Oral Toxicity (c) III 0.5709 57.09%
Estrogen receptor binding + 0.7357 73.57%
Androgen receptor binding + 0.6791 67.91%
Thyroid receptor binding - 0.4938 49.38%
Glucocorticoid receptor binding + 0.6246 62.46%
Aromatase binding + 0.7014 70.14%
PPAR gamma + 0.7105 71.05%
Honey bee toxicity - 0.8003 80.03%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7249 72.49%

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 99.51% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.01% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 96.33% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.52% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.43% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 95.26% 91.49%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 94.49% 94.01%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.96% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.49% 89.62%
CHEMBL2581 P07339 Cathepsin D 89.85% 98.95%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.66% 95.56%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 89.55% 97.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.90% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 88.66% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.55% 97.09%
CHEMBL3384 Q16512 Protein kinase N1 87.20% 80.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.12% 89.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.59% 97.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.38% 92.88%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.37% 97.28%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.27% 85.94%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.11% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.35% 99.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.19% 89.67%
CHEMBL3837 P07711 Cathepsin L 84.09% 96.61%
CHEMBL4581 P52732 Kinesin-like protein 1 84.01% 93.18%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 83.26% 95.52%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.23% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.93% 93.40%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 82.69% 81.14%
CHEMBL3401 O75469 Pregnane X receptor 82.67% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 81.90% 98.59%
CHEMBL2535 P11166 Glucose transporter 81.72% 98.75%
CHEMBL2996 Q05655 Protein kinase C delta 81.57% 97.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.95% 92.94%
CHEMBL4644 P41968 Melanocortin receptor 3 80.27% 99.52%

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 163190281
LOTUS LTS0257287
wikiData Q105028719