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13-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-(2-methylpropyl)-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene

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 b3b82b2e-f2d2-481c-9f14-db71630626ee
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins
IUPAC Name 13-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-(2-methylpropyl)-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene
SMILES (Canonical) CC(C)CC1CCCCCCCCC2=CC1=C(N2)C=C3C(=CC(=N3)C4=CC=CN4)OC
SMILES (Isomeric) CC(C)CC1CCCCCCCCC2=CC1=C(N2)C=C3C(=CC(=N3)C4=CC=CN4)OC
InChI InChI=1S/C27H37N3O/c1-19(2)15-20-11-8-6-4-5-7-9-12-21-16-22(20)24(29-21)17-26-27(31-3)18-25(30-26)23-13-10-14-28-23/h10,13-14,16-20,28-29H,4-9,11-12,15H2,1-3H3
InChI Key FMYDORNOPXGCEO-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H37N3O
Molecular Weight 419.60 g/mol
Exact Mass 419.293662812 g/mol
Topological Polar Surface Area (TPSA) 53.20 Ų
XlogP 7.20
Atomic LogP (AlogP) 7.13
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-(2-methylpropyl)-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.5552 55.52%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6920 69.20%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8886 88.86%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9947 99.47%
P-glycoprotein inhibitior + 0.9039 90.39%
P-glycoprotein substrate + 0.6499 64.99%
CYP3A4 substrate + 0.6300 63.00%
CYP2C9 substrate - 0.6190 61.90%
CYP2D6 substrate - 0.8187 81.87%
CYP3A4 inhibition - 0.6040 60.40%
CYP2C9 inhibition - 0.6400 64.00%
CYP2C19 inhibition - 0.5146 51.46%
CYP2D6 inhibition - 0.7106 71.06%
CYP1A2 inhibition + 0.5989 59.89%
CYP2C8 inhibition + 0.8026 80.26%
CYP inhibitory promiscuity + 0.9040 90.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6092 60.92%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.9398 93.98%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.8968 89.68%
Ames mutagenesis - 0.6132 61.32%
Human Ether-a-go-go-Related Gene inhibition + 0.7439 74.39%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8187 81.87%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.9111 91.11%
Acute Oral Toxicity (c) III 0.5864 58.64%
Estrogen receptor binding + 0.8110 81.10%
Androgen receptor binding + 0.6107 61.07%
Thyroid receptor binding + 0.7547 75.47%
Glucocorticoid receptor binding + 0.7923 79.23%
Aromatase binding + 0.7380 73.80%
PPAR gamma + 0.7174 71.74%
Honey bee toxicity - 0.8474 84.74%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9121 91.21%

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 98.48% 93.99%
CHEMBL2581 P07339 Cathepsin D 98.46% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.01% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.70% 97.25%
CHEMBL2535 P11166 Glucose transporter 94.94% 98.75%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.80% 97.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.88% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.55% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.14% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.51% 92.88%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.50% 99.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.90% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.05% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.50% 95.56%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.26% 85.49%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.95% 89.67%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.80% 80.96%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.12% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.59% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.37% 91.71%
CHEMBL226 P30542 Adenosine A1 receptor 81.52% 95.93%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.96% 89.44%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.64% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.59% 92.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.48% 93.56%

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 136738617
LOTUS LTS0263296
wikiData Q77374872