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CID 72546916

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 3d5dfe2a-6fdc-4c25-8a9f-eeb592fc2d31
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones
IUPAC Name (1S,9R,11S,14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione
SMILES (Canonical) CC(C)(C=C)C12CC(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C25)OC)O
SMILES (Isomeric) CC(C)(C=C)[C@@]12C[C@@H](C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
InChI InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18-,22-,23-/m0/s1
InChI Key HHLNXXASUKFCCX-FUNOPTADSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C23H25N5O4
Molecular Weight 435.50 g/mol
Exact Mass 435.19065430 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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909900-78-3
(1S,9R,11S,14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione
(3E,6S,7aR,12aS)-7a-(1,1-dimethyl-2-propen-1-yl)-6,7,7a,12-tetrahydro-6-hydroxy-3-(1H-imidazol-5-ylmethylene)-12-methoxy-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione
Epi-neoxaline
HY-122367
CS-0084473

2D Structure

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2D Structure of CID 72546916

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9707 97.07%
Caco-2 - 0.7539 75.39%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4143 41.43%
OATP2B1 inhibitior - 0.8526 85.26%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8279 82.79%
P-glycoprotein inhibitior + 0.5936 59.36%
P-glycoprotein substrate + 0.5343 53.43%
CYP3A4 substrate + 0.6743 67.43%
CYP2C9 substrate - 0.6039 60.39%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.7228 72.28%
CYP2C9 inhibition - 0.6289 62.89%
CYP2C19 inhibition - 0.6708 67.08%
CYP2D6 inhibition - 0.8635 86.35%
CYP1A2 inhibition - 0.6945 69.45%
CYP2C8 inhibition + 0.5810 58.10%
CYP inhibitory promiscuity - 0.7740 77.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.4744 47.44%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9506 95.06%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7699 76.99%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8441 84.41%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5615 56.15%
Estrogen receptor binding + 0.6930 69.30%
Androgen receptor binding + 0.7667 76.67%
Thyroid receptor binding + 0.6487 64.87%
Glucocorticoid receptor binding + 0.6313 63.13%
Aromatase binding + 0.6379 63.79%
PPAR gamma + 0.6497 64.97%
Honey bee toxicity - 0.6849 68.49%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9317 93.17%

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 97.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.38% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.94% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.18% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.15% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.45% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.37% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.02% 92.88%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.53% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.94% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.77% 94.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.75% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.35% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.77% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 86.43% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.91% 85.14%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.88% 96.39%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.49% 93.65%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.80% 97.33%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.61% 88.84%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.58% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.73% 94.00%

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 72546916
LOTUS LTS0239190
wikiData Q77368543