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(2S,14R,28R)-28-hydroxy-4,11,15,22-tetrazaheptacyclo[13.11.1.12,14.03,12.05,10.016,21.023,27]octacosa-1(27),3(12),4,7,9,16,18,20,22,24-decaene-6,26-dione

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 03cb077d-57f7-474b-90c5-3d5f8b0c0cf7
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
IUPAC Name (2S,14R,28R)-28-hydroxy-4,11,15,22-tetrazaheptacyclo[13.11.1.12,14.03,12.05,10.016,21.023,27]octacosa-1(27),3(12),4,7,9,16,18,20,22,24-decaene-6,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H16N4O3/c29-17-9-8-13-23-19(17)20-22-14(26-12-5-3-7-18(30)21(12)27-22)10-16(24(20)31)28(23)15-6-2-1-4-11(15)25-13/h1-9,16,20,24,26,31H,10H2/t16-,20+,24+/m1/s1
InChI Key VENBJXZXZKLZOC-NKNQFRNOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H16N4O3
Molecular Weight 408.40 g/mol
Exact Mass 408.12224039 g/mol
Topological Polar Surface Area (TPSA) 94.40 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,14R,28R)-28-hydroxy-4,11,15,22-tetrazaheptacyclo[13.11.1.12,14.03,12.05,10.016,21.023,27]octacosa-1(27),3(12),4,7,9,16,18,20,22,24-decaene-6,26-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 - 0.8157 81.57%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7844 78.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9254 92.54%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8033 80.33%
BSEP inhibitior + 0.7245 72.45%
P-glycoprotein inhibitior - 0.5414 54.14%
P-glycoprotein substrate - 0.5222 52.22%
CYP3A4 substrate + 0.6283 62.83%
CYP2C9 substrate - 0.5844 58.44%
CYP2D6 substrate - 0.8158 81.58%
CYP3A4 inhibition - 0.9129 91.29%
CYP2C9 inhibition - 0.8361 83.61%
CYP2C19 inhibition - 0.8407 84.07%
CYP2D6 inhibition - 0.7383 73.83%
CYP1A2 inhibition - 0.5723 57.23%
CYP2C8 inhibition + 0.6455 64.55%
CYP inhibitory promiscuity - 0.8605 86.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8830 88.30%
Carcinogenicity (trinary) Non-required 0.6657 66.57%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9642 96.42%
Skin irritation - 0.7864 78.64%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6524 65.24%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.6102 61.02%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5901 59.01%
Acute Oral Toxicity (c) III 0.6566 65.66%
Estrogen receptor binding + 0.6845 68.45%
Androgen receptor binding + 0.6811 68.11%
Thyroid receptor binding + 0.5207 52.07%
Glucocorticoid receptor binding + 0.7795 77.95%
Aromatase binding + 0.6473 64.73%
PPAR gamma + 0.7810 78.10%
Honey bee toxicity - 0.8553 85.53%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.8035 80.35%

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
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.06% 93.99%
CHEMBL2581 P07339 Cathepsin D 96.00% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 95.54% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.93% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.78% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.17% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.84% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.77% 94.23%
CHEMBL230 P35354 Cyclooxygenase-2 86.92% 89.63%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.29% 94.62%
CHEMBL1937 Q92769 Histone deacetylase 2 86.06% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 85.95% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.73% 93.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.20% 93.04%
CHEMBL1914 P06276 Butyrylcholinesterase 85.03% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.83% 94.00%
CHEMBL2535 P11166 Glucose transporter 84.29% 98.75%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.29% 96.39%
CHEMBL4040 P28482 MAP kinase ERK2 81.61% 83.82%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.46% 93.40%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.05% 85.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.01% 96.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.73% 97.64%

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 53359286
LOTUS LTS0240148
wikiData Q105284713