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1-Propan-2-yl-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 e4548184-6019-4644-ab96-5f881cec154e
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name 1-propan-2-yl-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) CC(C)C12C3=C(CC(C(=O)N1)N4C2=NC5=CC=CC=C5C4=O)C6=CC=CC=C6N3
SMILES (Isomeric) CC(C)C12C3=C(CC(C(=O)N1)N4C2=NC5=CC=CC=C5C4=O)C6=CC=CC=C6N3
InChI InChI=1S/C23H20N4O2/c1-12(2)23-19-15(13-7-3-5-9-16(13)24-19)11-18(20(28)26-23)27-21(29)14-8-4-6-10-17(14)25-22(23)27/h3-10,12,18,24H,11H2,1-2H3,(H,26,28)
InChI Key DYCYVCSFJBWPSL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H20N4O2
Molecular Weight 384.40 g/mol
Exact Mass 384.15862589 g/mol
Topological Polar Surface Area (TPSA) 77.60 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-Propan-2-yl-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 + 0.9825 98.25%
Caco-2 + 0.5734 57.34%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6193 61.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9079 90.79%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.7214 72.14%
BSEP inhibitior + 0.6749 67.49%
P-glycoprotein inhibitior - 0.5551 55.51%
P-glycoprotein substrate - 0.6302 63.02%
CYP3A4 substrate + 0.6376 63.76%
CYP2C9 substrate - 0.7477 74.77%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.6261 62.61%
CYP2C9 inhibition - 0.6553 65.53%
CYP2C19 inhibition - 0.6644 66.44%
CYP2D6 inhibition - 0.8717 87.17%
CYP1A2 inhibition - 0.5166 51.66%
CYP2C8 inhibition - 0.5606 56.06%
CYP inhibitory promiscuity - 0.6036 60.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6621 66.21%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9937 99.37%
Skin irritation - 0.8304 83.04%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7580 75.80%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.7087 70.87%
skin sensitisation - 0.8861 88.61%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6943 69.43%
Acute Oral Toxicity (c) II 0.4714 47.14%
Estrogen receptor binding + 0.8173 81.73%
Androgen receptor binding + 0.6393 63.93%
Thyroid receptor binding + 0.5950 59.50%
Glucocorticoid receptor binding + 0.7558 75.58%
Aromatase binding + 0.7046 70.46%
PPAR gamma + 0.7333 73.33%
Honey bee toxicity - 0.8493 84.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.3689 36.89%

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 97.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.82% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.88% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.65% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.07% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.84% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 91.59% 98.59%
CHEMBL4302 P08183 P-glycoprotein 1 89.74% 92.98%
CHEMBL1951 P21397 Monoamine oxidase A 88.71% 91.49%
CHEMBL2535 P11166 Glucose transporter 88.21% 98.75%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 87.74% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.03% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.90% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.20% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.22% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.30% 94.23%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.04% 90.71%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 84.01% 99.23%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.97% 92.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.51% 98.33%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 83.44% 85.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.39% 96.39%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.27% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 83.05% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.69% 94.00%
CHEMBL1781 P11387 DNA topoisomerase I 81.89% 97.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.53% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.40% 93.40%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.65% 85.11%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.59% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.32% 96.67%

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 76525653
LOTUS LTS0108504
wikiData Q103818792