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N-[[2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4,5-dibromo-1-methylpyrrole-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

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Internal ID df0b668f-4bb1-4e51-a590-850957b3efed
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name N-[[2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide
SMILES (Canonical) CN1C(=CC(=C1Br)Br)C(=O)NCC2CC3=C(C(C2CNC(=O)C4=CC(=CN4)Br)C5=CN=C(N5)N)N=C(N3)N
SMILES (Isomeric) CN1C(=CC(=C1Br)Br)C(=O)NCC2CC3=C(C(C2CNC(=O)C4=CC(=CN4)Br)C5=CN=C(N5)N)N=C(N3)N
InChI InChI=1S/C23H25Br3N10O2/c1-36-16(4-12(25)19(36)26)21(38)30-5-9-2-13-18(35-23(28)33-13)17(15-8-32-22(27)34-15)11(9)7-31-20(37)14-3-10(24)6-29-14/h3-4,6,8-9,11,17,29H,2,5,7H2,1H3,(H,30,38)(H,31,37)(H3,27,32,34)(H3,28,33,35)
InChI Key OSLSKCFZSRZFSN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H25Br3N10O2
Molecular Weight 713.20 g/mol
Exact Mass 711.96916 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.03
H-Bond Acceptor 7
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 N-[[2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9728 97.28%
Caco-2 - 0.8536 85.36%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Nucleus 0.4184 41.84%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8924 89.24%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 0.8232 82.32%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9396 93.96%
P-glycoprotein inhibitior + 0.6955 69.55%
P-glycoprotein substrate + 0.8041 80.41%
CYP3A4 substrate + 0.6552 65.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8636 86.36%
CYP3A4 inhibition - 0.5105 51.05%
CYP2C9 inhibition - 0.6440 64.40%
CYP2C19 inhibition - 0.5475 54.75%
CYP2D6 inhibition - 0.7743 77.43%
CYP1A2 inhibition + 0.6219 62.19%
CYP2C8 inhibition + 0.6239 62.39%
CYP inhibitory promiscuity - 0.6102 61.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7522 75.22%
Carcinogenicity (trinary) Non-required 0.5773 57.73%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9486 94.86%
Skin irritation - 0.7696 76.96%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6682 66.82%
Micronuclear + 0.9600 96.00%
Hepatotoxicity + 0.6783 67.83%
skin sensitisation - 0.8676 86.76%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9265 92.65%
Acute Oral Toxicity (c) III 0.6187 61.87%
Estrogen receptor binding + 0.6509 65.09%
Androgen receptor binding + 0.7113 71.13%
Thyroid receptor binding + 0.6726 67.26%
Glucocorticoid receptor binding + 0.6027 60.27%
Aromatase binding + 0.6444 64.44%
PPAR gamma + 0.6194 61.94%
Honey bee toxicity - 0.7883 78.83%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.7753 77.53%

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 99.36% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 93.18% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.53% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.01% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.91% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.19% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.19% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.67% 99.23%
CHEMBL2535 P11166 Glucose transporter 88.18% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.99% 89.34%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.56% 97.53%
CHEMBL1937 Q92769 Histone deacetylase 2 87.44% 94.75%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.52% 93.10%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.62% 91.03%
CHEMBL1952 P04818 Thymidylate synthase 83.58% 93.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.05% 92.94%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.95% 94.42%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.04% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.84% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 81.69% 89.63%
CHEMBL4208 P20618 Proteasome component C5 81.61% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.38% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 81.30% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.56% 95.89%

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 73836172
LOTUS LTS0184511
wikiData Q105199100