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(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-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 e54a0eb9-664e-4280-ade4-80cc0b084e31
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H21BrClN9O2/c18-6-2-23-8-7(6)11-17(27-14(21)24-11)9-5(3-28(17)12(8)29)4(1-20)10(19)16(9)13(30)25-15(22)26-16/h2,4-5,9-11,13,23,30H,1,3,20H2,(H3,21,24,27)(H3,22,25,26)/t4-,5-,9+,10+,11+,13+,16+,17-/m1/s1
InChI Key AGJCGTPHERGMKD-MEWXAMFHSA-N
Popularity 2 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) 183.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -1.69
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-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 + 0.9458 94.58%
Caco-2 - 0.8119 81.19%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.4785 47.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9077 90.77%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5530 55.30%
P-glycoprotein inhibitior - 0.5998 59.98%
P-glycoprotein substrate + 0.6546 65.46%
CYP3A4 substrate + 0.6328 63.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8128 81.28%
CYP3A4 inhibition - 0.9066 90.66%
CYP2C9 inhibition - 0.7835 78.35%
CYP2C19 inhibition - 0.7488 74.88%
CYP2D6 inhibition - 0.8202 82.02%
CYP1A2 inhibition - 0.6556 65.56%
CYP2C8 inhibition - 0.6431 64.31%
CYP inhibitory promiscuity - 0.9489 94.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8061 80.61%
Carcinogenicity (trinary) Non-required 0.5835 58.35%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9771 97.71%
Skin irritation - 0.7474 74.74%
Skin corrosion - 0.9222 92.22%
Ames mutagenesis + 0.6330 63.30%
Human Ether-a-go-go-Related Gene inhibition - 0.4313 43.13%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8064 80.64%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6159 61.59%
Acute Oral Toxicity (c) III 0.5079 50.79%
Estrogen receptor binding + 0.6838 68.38%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding + 0.6482 64.82%
Glucocorticoid receptor binding + 0.6377 63.77%
Aromatase binding + 0.7279 72.79%
PPAR gamma + 0.6856 68.56%
Honey bee toxicity - 0.7783 77.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.5940 59.40%

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 97.83% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.20% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 93.49% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.74% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.26% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.11% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.67% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.49% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 90.45% 83.82%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.80% 94.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.49% 93.99%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.01% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.08% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.99% 93.00%
CHEMBL2581 P07339 Cathepsin D 85.96% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.62% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.08% 89.67%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.06% 94.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.41% 95.56%
CHEMBL3384 Q16512 Protein kinase N1 81.37% 80.71%
CHEMBL221 P23219 Cyclooxygenase-1 80.94% 90.17%

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 163014956
LOTUS LTS0093442
wikiData Q104911808