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4,5-dibromo-N-[[8,13-diamino-4-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-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

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Internal ID 5585b9d0-2262-43ed-adc0-481ad793c92a
Taxonomy Organoheterocyclic compounds > Benzimidazoles
IUPAC Name 4,5-dibromo-N-[[8,13-diamino-4-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide
SMILES (Canonical) C1=C(NC(=C1Br)Br)C(=O)NCC2C(C3=C2C4=C(C5=C3N=C(N5)N)NC(=N4)N)CNC(=O)C6=CC(=C(N6)Br)Br
SMILES (Isomeric) C1=C(NC(=C1Br)Br)C(=O)NCC2C(C3=C2C4=C(C5=C3N=C(N5)N)NC(=N4)N)CNC(=O)C6=CC(=C(N6)Br)Br
InChI InChI=1S/C22H18Br4N10O2/c23-7-1-9(31-17(7)25)19(37)29-3-5-6(4-30-20(38)10-2-8(24)18(26)32-10)12-11(5)13-15(35-21(27)33-13)16-14(12)34-22(28)36-16/h1-2,5-6,31-32H,3-4H2,(H,29,37)(H,30,38)(H3,27,33,35)(H3,28,34,36)
InChI Key ISLJSGNSELMNBP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H18Br4N10O2
Molecular Weight 774.10 g/mol
Exact Mass 773.83067 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 4.35
H-Bond Acceptor 6
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,5-dibromo-N-[[8,13-diamino-4-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-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 + 0.9454 94.54%
Caco-2 - 0.8746 87.46%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.4513 45.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9415 94.15%
OATP1B3 inhibitior + 0.9431 94.31%
MATE1 inhibitior - 0.8632 86.32%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8987 89.87%
P-glycoprotein inhibitior + 0.6692 66.92%
P-glycoprotein substrate + 0.5650 56.50%
CYP3A4 substrate - 0.5257 52.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition - 0.7424 74.24%
CYP2C9 inhibition - 0.6811 68.11%
CYP2C19 inhibition - 0.6263 62.63%
CYP2D6 inhibition - 0.8476 84.76%
CYP1A2 inhibition + 0.6685 66.85%
CYP2C8 inhibition - 0.7096 70.96%
CYP inhibitory promiscuity - 0.6884 68.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7865 78.65%
Carcinogenicity (trinary) Non-required 0.5215 52.15%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.7720 77.20%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5187 51.87%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8646 86.46%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8524 85.24%
Acute Oral Toxicity (c) III 0.6044 60.44%
Estrogen receptor binding + 0.7306 73.06%
Androgen receptor binding + 0.7030 70.30%
Thyroid receptor binding + 0.6456 64.56%
Glucocorticoid receptor binding + 0.6219 62.19%
Aromatase binding + 0.6530 65.30%
PPAR gamma + 0.6947 69.47%
Honey bee toxicity - 0.8894 88.94%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8009 80.09%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.49% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 94.92% 85.30%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.97% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 89.39% 89.63%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 87.79% 90.48%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.75% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.11% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.02% 89.34%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 85.20% 95.72%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 84.43% 95.42%
CHEMBL1952 P04818 Thymidylate synthase 83.90% 93.53%
CHEMBL255 P29275 Adenosine A2b receptor 83.68% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.57% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 83.45% 90.17%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.44% 94.01%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.68% 89.67%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 82.23% 93.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.76% 94.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.30% 81.11%
CHEMBL3401 O75469 Pregnane X receptor 80.09% 94.73%

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 75056972
LOTUS LTS0099777
wikiData Q105119612