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N-[5-[[3-[(6-amino-1-oxohex-4-en-2-yl)amino]-1-cyano-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-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 f8642d91-d56f-4612-ab5e-1d9e07d1fdbb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name N-[5-[[3-[(6-amino-1-oxohex-4-en-2-yl)amino]-1-cyano-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1H-pyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H29N11O5/c24-4-2-1-3-13(12-35)31-19(36)7-14(8-25)33-21(38)18-6-16(10-29-18)34-22(39)17-5-15(9-28-17)32-20(37)11-30-23(26)27/h1-2,5-6,9-10,12-14,28-29H,3-4,7,11,24H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39)(H4,26,27,30)
InChI Key UNZNMERRZITKPA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H29N11O5
Molecular Weight 539.50 g/mol
Exact Mass 539.23531307 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -1.59
H-Bond Acceptor 8
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[5-[[3-[(6-amino-1-oxohex-4-en-2-yl)amino]-1-cyano-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-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 + 0.7556 75.56%
Caco-2 - 0.8745 87.45%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4193 41.93%
OATP2B1 inhibitior - 0.5688 56.88%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.7409 74.09%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9654 96.54%
P-glycoprotein inhibitior + 0.7344 73.44%
P-glycoprotein substrate + 0.6276 62.76%
CYP3A4 substrate + 0.6383 63.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8075 80.75%
CYP3A4 inhibition - 0.7905 79.05%
CYP2C9 inhibition - 0.8154 81.54%
CYP2C19 inhibition - 0.8508 85.08%
CYP2D6 inhibition - 0.8633 86.33%
CYP1A2 inhibition - 0.7879 78.79%
CYP2C8 inhibition + 0.5831 58.31%
CYP inhibitory promiscuity - 0.9841 98.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5511 55.11%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9423 94.23%
Skin irritation - 0.7570 75.70%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3633 36.33%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8522 85.22%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5602 56.02%
Acute Oral Toxicity (c) III 0.6106 61.06%
Estrogen receptor binding + 0.7645 76.45%
Androgen receptor binding + 0.7004 70.04%
Thyroid receptor binding + 0.6464 64.64%
Glucocorticoid receptor binding + 0.6210 62.10%
Aromatase binding + 0.6418 64.18%
PPAR gamma + 0.7202 72.02%
Honey bee toxicity - 0.7628 76.28%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.5094 50.94%

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 98.19% 94.45%
CHEMBL2535 P11166 Glucose transporter 95.65% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.25% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.92% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.37% 99.17%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 87.37% 95.42%
CHEMBL1255126 O15151 Protein Mdm4 87.32% 90.20%
CHEMBL3837 P07711 Cathepsin L 86.86% 96.61%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.57% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 86.23% 93.18%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.97% 83.10%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 85.46% 93.24%
CHEMBL3401 O75469 Pregnane X receptor 84.93% 94.73%
CHEMBL4208 P20618 Proteasome component C5 84.51% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.92% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.67% 95.56%
CHEMBL4973 P43004 Excitatory amino acid transporter 2 81.20% 98.75%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.51% 82.86%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.22% 92.88%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.00% 97.21%

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 85066353
LOTUS LTS0017422
wikiData Q104198426