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(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-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 5791ab7a-0e17-4bf9-90a1-b206183c8fe2
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)-7',8'-dibromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one
SMILES (Canonical) C1C2C(C(C3(C2C45N1C(=O)C6=CC(=C(N6C4N=C(N5)N)Br)Br)C(N=C(N3)N)O)Cl)CN
SMILES (Isomeric) C1[C@H]2[C@H]([C@H]([C@@]3([C@H]2[C@@]45N1C(=O)C6=CC(=C(N6[C@@H]4N=C(N5)N)Br)Br)[C@H](N=C(N3)N)O)Cl)CN
InChI InChI=1S/C17H20Br2ClN9O2/c18-6-1-7-11(30)28-3-5-4(2-21)9(20)16(13(31)25-15(23)26-16)8(5)17(28)12(24-14(22)27-17)29(7)10(6)19/h1,4-5,8-9,12-13,31H,2-3,21H2,(H3,22,24,27)(H3,23,25,26)/t4-,5+,8+,9-,12+,13-,16+,17-/m1/s1
InChI Key FMCRVSBHPOUDPH-GGQTZYLUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H20Br2ClN9O2
Molecular Weight 577.70 g/mol
Exact Mass 576.97747 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -1.00
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)-7',8'-dibromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-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 + 0.9458 94.58%
Caco-2 - 0.8399 83.99%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.4785 47.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9079 90.79%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5365 53.65%
P-glycoprotein inhibitior - 0.5927 59.27%
P-glycoprotein substrate + 0.6600 66.00%
CYP3A4 substrate + 0.6388 63.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8272 82.72%
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 - 0.6289 62.89%
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 - 0.9573 95.73%
Skin irritation - 0.7474 74.74%
Skin corrosion - 0.9222 92.22%
Ames mutagenesis + 0.5530 55.30%
Human Ether-a-go-go-Related Gene inhibition - 0.4631 46.31%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8064 80.64%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4688 46.88%
Acute Oral Toxicity (c) III 0.5079 50.79%
Estrogen receptor binding + 0.5969 59.69%
Androgen receptor binding + 0.7356 73.56%
Thyroid receptor binding + 0.6217 62.17%
Glucocorticoid receptor binding + 0.5934 59.34%
Aromatase binding + 0.7034 70.34%
PPAR gamma + 0.7389 73.89%
Honey bee toxicity - 0.7282 72.82%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
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 97.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.28% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.62% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 95.69% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.34% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.27% 89.34%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.40% 93.99%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.17% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 91.08% 94.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.51% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.61% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.48% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.98% 88.56%
CHEMBL2581 P07339 Cathepsin D 85.65% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.92% 90.71%
CHEMBL325 Q13547 Histone deacetylase 1 84.05% 95.92%
CHEMBL1929 P47989 Xanthine dehydrogenase 83.92% 96.12%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.87% 94.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.82% 86.00%
CHEMBL3384 Q16512 Protein kinase N1 82.21% 80.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.14% 94.78%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.00% 80.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.52% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.35% 95.89%

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 135622985
LOTUS LTS0050223
wikiData Q104997719