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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-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

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Internal ID 57ab93d8-0c0a-49a2-a9ea-a06078edb23b
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-bromo-1H-pyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H24Br2N10O2/c23-10-2-14(27-5-10)19(35)29-4-9-1-13-18(34-22(26)32-13)17(16-8-31-21(25)33-16)12(9)7-30-20(36)15-3-11(24)6-28-15/h2-3,5-6,8-9,12,17,27-28H,1,4,7H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)
InChI Key DMMLTRAQSJWUHT-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24Br2N10O2
Molecular Weight 620.30 g/mol
Exact Mass 620.04300 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.26
H-Bond Acceptor 6
H-Bond Donor 8
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-bromo-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 + 0.9778 97.78%
Caco-2 - 0.8390 83.90%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Nucleus 0.3937 39.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9119 91.19%
OATP1B3 inhibitior + 0.9428 94.28%
MATE1 inhibitior - 0.8232 82.32%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9365 93.65%
P-glycoprotein inhibitior + 0.6918 69.18%
P-glycoprotein substrate + 0.7158 71.58%
CYP3A4 substrate + 0.5817 58.17%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.5986 59.86%
CYP2C9 inhibition - 0.6685 66.85%
CYP2C19 inhibition - 0.6072 60.72%
CYP2D6 inhibition - 0.7565 75.65%
CYP1A2 inhibition + 0.6328 63.28%
CYP2C8 inhibition + 0.5680 56.80%
CYP inhibitory promiscuity - 0.6620 66.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7522 75.22%
Carcinogenicity (trinary) Non-required 0.5949 59.49%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9593 95.93%
Skin irritation - 0.7730 77.30%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6612 66.12%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8707 87.07%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9099 90.99%
Acute Oral Toxicity (c) III 0.5885 58.85%
Estrogen receptor binding + 0.6612 66.12%
Androgen receptor binding + 0.6751 67.51%
Thyroid receptor binding + 0.6358 63.58%
Glucocorticoid receptor binding + 0.5772 57.72%
Aromatase binding + 0.6460 64.60%
PPAR gamma + 0.6374 63.74%
Honey bee toxicity - 0.8290 82.90%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.7874 78.74%

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 97.31% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.63% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.76% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.88% 92.94%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.46% 85.30%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.83% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.64% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.56% 97.09%
CHEMBL2535 P11166 Glucose transporter 88.73% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.52% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.35% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.19% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 88.17% 90.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.01% 97.53%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 87.97% 90.48%
CHEMBL1937 Q92769 Histone deacetylase 2 87.05% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.45% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.18% 99.17%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.77% 94.01%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.43% 89.67%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.92% 97.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.32% 95.17%
CHEMBL1952 P04818 Thymidylate synthase 81.08% 93.53%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.82% 91.38%

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 11758575
LOTUS LTS0015829
wikiData Q104985187