PlantaeDB Logo
Login Sign-up

N-[3-[2-amino-4-[2-amino-5-oxo-4-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazol-1-yl]-1H-imidazol-5-yl]prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide

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 217d3e9d-68ee-4931-9f2d-9123e41a0bd9
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name N-[3-[2-amino-4-[2-amino-5-oxo-4-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazol-1-yl]-1H-imidazol-5-yl]prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H21BrN10O3/c23-10-8-14(29-9-10)18(34)27-5-1-2-13-17(32-21(24)30-13)33-20(36)16(31-22(33)25)12-4-7-28-19(35)15-11(12)3-6-26-15/h1-3,6,8-9,26,29H,4-5,7H2,(H2,25,31)(H,27,34)(H,28,35)(H3,24,30,32)
InChI Key UALHFJRIFDMWIH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C22H21BrN10O3
Molecular Weight 553.40 g/mol
Exact Mass 552.09815 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[3-[2-amino-4-[2-amino-5-oxo-4-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazol-1-yl]-1H-imidazol-5-yl]prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9574 95.74%
Caco-2 - 0.8863 88.63%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.3749 37.49%
OATP2B1 inhibitior - 0.7116 71.16%
OATP1B1 inhibitior + 0.8871 88.71%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.7409 74.09%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8024 80.24%
P-glycoprotein inhibitior + 0.7380 73.80%
P-glycoprotein substrate + 0.7235 72.35%
CYP3A4 substrate + 0.6510 65.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition + 0.6648 66.48%
CYP2C9 inhibition - 0.6942 69.42%
CYP2C19 inhibition - 0.5598 55.98%
CYP2D6 inhibition - 0.8120 81.20%
CYP1A2 inhibition - 0.5416 54.16%
CYP2C8 inhibition + 0.5882 58.82%
CYP inhibitory promiscuity - 0.7191 71.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7322 73.22%
Carcinogenicity (trinary) Non-required 0.5592 55.92%
Eye corrosion - 0.9802 98.02%
Eye irritation - 0.9736 97.36%
Skin irritation - 0.7526 75.26%
Skin corrosion - 0.9167 91.67%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7340 73.40%
Micronuclear + 0.9400 94.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8314 83.14%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8924 89.24%
Acute Oral Toxicity (c) III 0.5896 58.96%
Estrogen receptor binding + 0.6456 64.56%
Androgen receptor binding + 0.6543 65.43%
Thyroid receptor binding + 0.7129 71.29%
Glucocorticoid receptor binding + 0.6462 64.62%
Aromatase binding + 0.6966 69.66%
PPAR gamma + 0.6722 67.22%
Honey bee toxicity - 0.7783 77.83%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8142 81.42%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.52% 96.09%
CHEMBL3384 Q16512 Protein kinase N1 95.65% 80.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.05% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.53% 90.17%
CHEMBL4208 P20618 Proteasome component C5 93.34% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.29% 95.93%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.25% 95.64%
CHEMBL2535 P11166 Glucose transporter 90.23% 98.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.15% 96.38%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.76% 87.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.64% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.59% 98.95%
CHEMBL1829 O15379 Histone deacetylase 3 86.34% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.45% 95.56%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 85.12% 96.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.05% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.24% 90.71%
CHEMBL1781 P11387 DNA topoisomerase I 84.20% 97.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.81% 89.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.70% 93.40%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.33% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.79% 99.23%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 80.17% 81.58%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.07% 96.00%

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 162889845
LOTUS LTS0254911
wikiData Q105268879