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12-methyl-2'-(2-methylpropyl)spiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione

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 268bb2c8-79ec-47dc-a25f-2e28642275aa
Taxonomy Organoheterocyclic compounds > Pyridopyrimidines
IUPAC Name 12-methyl-2'-(2-methylpropyl)spiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H27N5O3/c1-14(2)12-18-23(35)31-19-11-7-5-9-16(19)27(25(31)29-18)13-20-21(33)30-26(27,3)24-28-17-10-6-4-8-15(17)22(34)32(20)24/h4-11,14,18,20,25,29H,12-13H2,1-3H3,(H,30,33)
InChI Key YXZKXQFQFVNJGY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H27N5O3
Molecular Weight 469.50 g/mol
Exact Mass 469.21138974 g/mol
Topological Polar Surface Area (TPSA) 94.10 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-methyl-2'-(2-methylpropyl)spiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 - 0.7544 75.44%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4365 43.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8731 87.31%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7964 79.64%
BSEP inhibitior + 0.9766 97.66%
P-glycoprotein inhibitior + 0.7319 73.19%
P-glycoprotein substrate + 0.7181 71.81%
CYP3A4 substrate + 0.6893 68.93%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.8720 87.20%
CYP3A4 inhibition - 0.6205 62.05%
CYP2C9 inhibition - 0.5114 51.14%
CYP2C19 inhibition - 0.5767 57.67%
CYP2D6 inhibition - 0.8677 86.77%
CYP1A2 inhibition - 0.5088 50.88%
CYP2C8 inhibition + 0.4643 46.43%
CYP inhibitory promiscuity + 0.7174 71.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6204 62.04%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9766 97.66%
Skin irritation - 0.8127 81.27%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8550 85.50%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.8733 87.33%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6506 65.06%
Acute Oral Toxicity (c) III 0.4874 48.74%
Estrogen receptor binding + 0.5979 59.79%
Androgen receptor binding + 0.7514 75.14%
Thyroid receptor binding + 0.6480 64.80%
Glucocorticoid receptor binding + 0.7178 71.78%
Aromatase binding + 0.6039 60.39%
PPAR gamma + 0.7665 76.65%
Honey bee toxicity - 0.7866 78.66%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8926 89.26%

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
CHEMBL2581 P07339 Cathepsin D 98.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.53% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.13% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.40% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.33% 99.23%
CHEMBL1914 P06276 Butyrylcholinesterase 94.15% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.85% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.80% 86.33%
CHEMBL228 P31645 Serotonin transporter 88.58% 95.51%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.30% 94.62%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.56% 97.64%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.70% 98.33%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.00% 92.67%
CHEMBL255 P29275 Adenosine A2b receptor 85.64% 98.59%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.30% 95.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.96% 88.42%
CHEMBL221 P23219 Cyclooxygenase-1 83.66% 90.17%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.64% 85.11%
CHEMBL1907 P15144 Aminopeptidase N 83.51% 93.31%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 81.87% 87.50%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.84% 96.25%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.08% 95.34%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.94% 90.08%

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 162942078
LOTUS LTS0151461
wikiData Q104202180