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(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-11'-one

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 42663d52-31a1-4e49-9653-9848fbf29dd4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-11'-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H21BrClN9O2/c18-5-1-8-11(29)28-4-7-6(2-20)10(19)16(13(30)24-15(22)25-16)9(7)17(28)12(27(8)3-5)23-14(21)26-17/h1,3,6-7,9-10,12-13,30H,2,4,20H2,(H3,21,23,26)(H3,22,24,25)/t6-,7+,9+,10-,12+,13-,16+,17-/m1/s1
InChI Key ZOAVDZVKZJOQGB-HQYRTZSVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H21BrClN9O2
Molecular Weight 498.80 g/mol
Exact Mass 497.06901 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -1.76
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-11'-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9351 93.51%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Lysosomes 0.4971 49.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9033 90.33%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7377 73.77%
P-glycoprotein inhibitior - 0.6536 65.36%
P-glycoprotein substrate + 0.6519 65.19%
CYP3A4 substrate + 0.6306 63.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8272 82.72%
CYP3A4 inhibition - 0.9148 91.48%
CYP2C9 inhibition - 0.7946 79.46%
CYP2C19 inhibition - 0.7465 74.65%
CYP2D6 inhibition - 0.8349 83.49%
CYP1A2 inhibition - 0.6254 62.54%
CYP2C8 inhibition + 0.4453 44.53%
CYP inhibitory promiscuity - 0.9450 94.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7861 78.61%
Carcinogenicity (trinary) Non-required 0.5801 58.01%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9773 97.73%
Skin irritation - 0.7518 75.18%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis + 0.5683 56.83%
Human Ether-a-go-go-Related Gene inhibition - 0.5705 57.05%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8097 80.97%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4764 47.64%
Acute Oral Toxicity (c) III 0.5165 51.65%
Estrogen receptor binding + 0.5936 59.36%
Androgen receptor binding + 0.7560 75.60%
Thyroid receptor binding + 0.6054 60.54%
Glucocorticoid receptor binding + 0.6317 63.17%
Aromatase binding + 0.6688 66.88%
PPAR gamma + 0.6695 66.95%
Honey bee toxicity - 0.7209 72.09%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.6189 61.89%

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 97.61% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.55% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.56% 97.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 92.30% 80.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.19% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.89% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.40% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.75% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.28% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.28% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.24% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.19% 96.90%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.50% 92.94%
CHEMBL2581 P07339 Cathepsin D 84.06% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.98% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.56% 95.89%
CHEMBL3384 Q16512 Protein kinase N1 82.50% 80.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.97% 93.04%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.53% 96.12%
CHEMBL4208 P20618 Proteasome component C5 80.38% 90.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.24% 88.56%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.23% 95.52%

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 21606931
LOTUS LTS0160707
wikiData Q105380317