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(1R,12R)-1-methyl-3,13,21,23-tetrazahexacyclo[10.10.2.02,10.04,9.013,22.015,20]tetracosa-2(10),4,6,8,15,17,19,21-octaene-14,24-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 c75d55bf-74c3-43c0-9848-2f0f1e0bedd5
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name (1R,12R)-1-methyl-3,13,21,23-tetrazahexacyclo[10.10.2.02,10.04,9.013,22.015,20]tetracosa-2(10),4,6,8,15,17,19,21-octaene-14,24-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H16N4O2/c1-21-17-13(11-6-2-4-8-14(11)22-17)10-16(18(26)24-21)25-19(27)12-7-3-5-9-15(12)23-20(21)25/h2-9,16,22H,10H2,1H3,(H,24,26)/t16-,21-/m1/s1
InChI Key JLBVVGKVADHTHK-IIBYNOLFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H16N4O2
Molecular Weight 356.40 g/mol
Exact Mass 356.12732577 g/mol
Topological Polar Surface Area (TPSA) 77.60 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.37
H-Bond Acceptor 4
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 (1R,12R)-1-methyl-3,13,21,23-tetrazahexacyclo[10.10.2.02,10.04,9.013,22.015,20]tetracosa-2(10),4,6,8,15,17,19,21-octaene-14,24-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9772 97.72%
Caco-2 - 0.6121 61.21%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6170 61.70%
OATP2B1 inhibitior - 0.8620 86.20%
OATP1B1 inhibitior + 0.8990 89.90%
OATP1B3 inhibitior + 0.9457 94.57%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7464 74.64%
BSEP inhibitior + 0.7073 70.73%
P-glycoprotein inhibitior - 0.6640 66.40%
P-glycoprotein substrate - 0.6686 66.86%
CYP3A4 substrate + 0.6457 64.57%
CYP2C9 substrate - 0.7443 74.43%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition - 0.6489 64.89%
CYP2C9 inhibition - 0.6267 62.67%
CYP2C19 inhibition - 0.6255 62.55%
CYP2D6 inhibition - 0.8350 83.50%
CYP1A2 inhibition - 0.5573 55.73%
CYP2C8 inhibition + 0.5460 54.60%
CYP inhibitory promiscuity - 0.6200 62.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6536 65.36%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9971 99.71%
Skin irritation - 0.8300 83.00%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4622 46.22%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6266 62.66%
skin sensitisation - 0.8877 88.77%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6543 65.43%
Acute Oral Toxicity (c) II 0.5227 52.27%
Estrogen receptor binding + 0.8051 80.51%
Androgen receptor binding + 0.5936 59.36%
Thyroid receptor binding + 0.6080 60.80%
Glucocorticoid receptor binding + 0.6232 62.32%
Aromatase binding + 0.6591 65.91%
PPAR gamma + 0.7909 79.09%
Honey bee toxicity - 0.8808 88.08%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.4882 48.82%

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 97.40% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.98% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 95.53% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.37% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.08% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.90% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.36% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.54% 88.56%
CHEMBL221 P23219 Cyclooxygenase-1 88.40% 90.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.49% 91.71%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 87.16% 95.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.48% 92.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.05% 97.64%
CHEMBL5805 Q9NR97 Toll-like receptor 8 84.95% 96.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.19% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.14% 93.99%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.97% 96.39%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.62% 91.11%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.24% 97.50%
CHEMBL1781 P11387 DNA topoisomerase I 83.06% 97.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.92% 94.00%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 82.83% 85.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.41% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.14% 89.00%
CHEMBL2535 P11166 Glucose transporter 81.50% 98.75%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.41% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162866088
LOTUS LTS0180474
wikiData Q105130609