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N-[[(1R,2S,3S,4R)-3-(2-amino-1H-imidazol-5-yl)-2-[(4R)-2-amino-5-oxo-1,4-dihydroimidazol-4-yl]-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]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 f3857bd4-7a74-4479-9f6f-bdef53883c94
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name N-[[(1R,2S,3S,4R)-3-(2-amino-1H-imidazol-5-yl)-2-[(4R)-2-amino-5-oxo-1,4-dihydroimidazol-4-yl]-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILES (Canonical) C1=CNC(=C1)C(=O)NCC2C(C(C2C3=CN=C(N3)N)C4C(=O)NC(=N4)N)CNC(=O)C5=CC(=CN5)Br
SMILES (Isomeric) C1=CNC(=C1)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H]2C3=CN=C(N3)N)[C@@H]4C(=O)NC(=N4)N)CNC(=O)C5=CC(=CN5)Br
InChI InChI=1S/C22H25BrN10O3/c23-9-4-13(27-5-9)19(35)29-7-11-10(6-28-18(34)12-2-1-3-26-12)15(14-8-30-21(24)31-14)16(11)17-20(36)33-22(25)32-17/h1-5,8,10-11,15-17,26-27H,6-7H2,(H,28,34)(H,29,35)(H3,24,30,31)(H3,25,32,33,36)/t10-,11-,15-,16+,17-/m1/s1
InChI Key XPZDHMBIPGHOSD-LQIFXSKXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H25BrN10O3
Molecular Weight 557.40 g/mol
Exact Mass 556.12945 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.03
H-Bond Acceptor 7
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[[(1R,2S,3S,4R)-3-(2-amino-1H-imidazol-5-yl)-2-[(4R)-2-amino-5-oxo-1,4-dihydroimidazol-4-yl]-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]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 + 0.8923 89.23%
Caco-2 - 0.8147 81.47%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5073 50.73%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.9072 90.72%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.6409 64.09%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9112 91.12%
P-glycoprotein inhibitior + 0.6832 68.32%
P-glycoprotein substrate + 0.6863 68.63%
CYP3A4 substrate + 0.6318 63.18%
CYP2C9 substrate - 0.8069 80.69%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.9014 90.14%
CYP2C9 inhibition - 0.7709 77.09%
CYP2C19 inhibition - 0.7301 73.01%
CYP2D6 inhibition - 0.8780 87.80%
CYP1A2 inhibition - 0.5756 57.56%
CYP2C8 inhibition + 0.6487 64.87%
CYP inhibitory promiscuity - 0.9623 96.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7204 72.04%
Carcinogenicity (trinary) Non-required 0.5152 51.52%
Eye corrosion - 0.9806 98.06%
Eye irritation - 0.9639 96.39%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9207 92.07%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6783 67.83%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8397 83.97%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8389 83.89%
Acute Oral Toxicity (c) III 0.5824 58.24%
Estrogen receptor binding + 0.6378 63.78%
Androgen receptor binding + 0.6257 62.57%
Thyroid receptor binding + 0.5697 56.97%
Glucocorticoid receptor binding - 0.5151 51.51%
Aromatase binding + 0.5330 53.30%
PPAR gamma + 0.6040 60.40%
Honey bee toxicity - 0.8082 80.82%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7426 74.26%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.13% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.53% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.52% 90.17%
CHEMBL2535 P11166 Glucose transporter 92.78% 98.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.43% 85.30%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.40% 89.67%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 89.31% 83.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.71% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.60% 96.38%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.01% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.12% 95.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.81% 91.38%
CHEMBL4040 P28482 MAP kinase ERK2 83.61% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.55% 99.23%
CHEMBL2581 P07339 Cathepsin D 83.47% 98.95%
CHEMBL1829 O15379 Histone deacetylase 3 83.44% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.61% 94.75%
CHEMBL4208 P20618 Proteasome component C5 82.35% 90.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.82% 92.88%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.47% 88.56%
CHEMBL3384 Q16512 Protein kinase N1 81.43% 80.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.33% 97.09%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 80.89% 81.58%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.80% 91.07%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.78% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.56% 89.34%

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 163194653
LOTUS LTS0257928
wikiData Q105339180