PlantaeDB Logo
Login Sign-up

2-[3-[5-[(6-bromo-1H-indol-3-yl)methyl]-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

Top
Internal ID d8c1416a-fe3e-4419-97ee-ab0ca25b22cd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 2-[3-[5-[(6-bromo-1H-indol-3-yl)methyl]-3,6-dioxopiperazin-2-yl]propyl]guanidine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H21BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,7-8,12,14,22H,1-2,5-6H2,(H,23,26)(H,24,25)(H4,19,20,21)
InChI Key HVWYYWIRLPBRTO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C17H21BrN6O2
Molecular Weight 421.30 g/mol
Exact Mass 420.09094 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.51
H-Bond Acceptor 3
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[3-[5-[(6-bromo-1H-indol-3-yl)methyl]-3,6-dioxopiperazin-2-yl]propyl]guanidine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9731 97.31%
Caco-2 - 0.7833 78.33%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.4978 49.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9167 91.67%
OATP1B3 inhibitior + 0.9438 94.38%
MATE1 inhibitior - 0.5200 52.00%
OCT2 inhibitior - 0.5567 55.67%
BSEP inhibitior + 0.8424 84.24%
P-glycoprotein inhibitior - 0.6384 63.84%
P-glycoprotein substrate + 0.5119 51.19%
CYP3A4 substrate + 0.5528 55.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7680 76.80%
CYP3A4 inhibition + 0.5654 56.54%
CYP2C9 inhibition - 0.7234 72.34%
CYP2C19 inhibition - 0.6889 68.89%
CYP2D6 inhibition - 0.8319 83.19%
CYP1A2 inhibition - 0.5240 52.40%
CYP2C8 inhibition - 0.6082 60.82%
CYP inhibitory promiscuity - 0.8692 86.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9947 99.47%
Skin irritation - 0.7794 77.94%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8451 84.51%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5165 51.65%
skin sensitisation - 0.8612 86.12%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6657 66.57%
Acute Oral Toxicity (c) III 0.5613 56.13%
Estrogen receptor binding + 0.7840 78.40%
Androgen receptor binding - 0.5091 50.91%
Thyroid receptor binding + 0.5648 56.48%
Glucocorticoid receptor binding + 0.7914 79.14%
Aromatase binding + 0.7625 76.25%
PPAR gamma + 0.6470 64.70%
Honey bee toxicity - 0.8908 89.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.6384 63.84%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.72% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.30% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 98.08% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.95% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.43% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.30% 95.56%
CHEMBL4644 P41968 Melanocortin receptor 3 92.89% 99.52%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 92.19% 96.11%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.27% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.24% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.21% 92.88%
CHEMBL2581 P07339 Cathepsin D 88.20% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 87.42% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.32% 92.94%
CHEMBL4530 P00488 Coagulation factor XIII 86.59% 96.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.57% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 85.25% 98.59%
CHEMBL2535 P11166 Glucose transporter 85.16% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.05% 94.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.71% 94.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.53% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.49% 88.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.47% 93.03%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.58% 97.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.31% 83.10%
CHEMBL4581 P52732 Kinesin-like protein 1 82.11% 93.18%
CHEMBL1781 P11387 DNA topoisomerase I 80.32% 97.00%

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 21576224
LOTUS LTS0046530
wikiData Q105034478