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N-methyl-2-[2-[2-[1-methyl-4-[2-(methylamino)ethyl]-3-(2-methylprop-1-enyl)-2,3-dihydropyrrolo[1,2-a]indol-1-yl]ethenyl]-1H-indol-3-yl]ethanamine

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 8d23ca0d-0b0f-4c35-879b-7bf4e52c5e37
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
IUPAC Name N-methyl-2-[2-[2-[1-methyl-4-[2-(methylamino)ethyl]-3-(2-methylprop-1-enyl)-2,3-dihydropyrrolo[1,2-a]indol-1-yl]ethenyl]-1H-indol-3-yl]ethanamine
SMILES (Canonical) CC(=CC1CC(N2C1=C(C3=CC=CC=C32)CCNC)(C)C=CC4=C(C5=CC=CC=C5N4)CCNC)C
SMILES (Isomeric) CC(=CC1CC(N2C1=C(C3=CC=CC=C32)CCNC)(C)C=CC4=C(C5=CC=CC=C5N4)CCNC)C
InChI InChI=1S/C32H40N4/c1-22(2)20-23-21-32(3,36-30-13-9-7-11-26(30)27(31(23)36)16-19-34-5)17-14-29-25(15-18-33-4)24-10-6-8-12-28(24)35-29/h6-14,17,20,23,33-35H,15-16,18-19,21H2,1-5H3
InChI Key JIYVGYPPSVHWNN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40N4
Molecular Weight 480.70 g/mol
Exact Mass 480.32529729 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.53
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-methyl-2-[2-[2-[1-methyl-4-[2-(methylamino)ethyl]-3-(2-methylprop-1-enyl)-2,3-dihydropyrrolo[1,2-a]indol-1-yl]ethenyl]-1H-indol-3-yl]ethanamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9841 98.41%
Caco-2 - 0.7451 74.51%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4353 43.53%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8175 81.75%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.7250 72.50%
BSEP inhibitior + 0.9956 99.56%
P-glycoprotein inhibitior + 0.9431 94.31%
P-glycoprotein substrate + 0.6824 68.24%
CYP3A4 substrate + 0.6911 69.11%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate + 0.3777 37.77%
CYP3A4 inhibition - 0.6244 62.44%
CYP2C9 inhibition - 0.7747 77.47%
CYP2C19 inhibition - 0.7232 72.32%
CYP2D6 inhibition - 0.6948 69.48%
CYP1A2 inhibition - 0.6858 68.58%
CYP2C8 inhibition + 0.6009 60.09%
CYP inhibitory promiscuity - 0.6093 60.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6687 66.87%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9523 95.23%
Skin irritation - 0.7398 73.98%
Skin corrosion - 0.8567 85.67%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9799 97.99%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.6289 62.89%
skin sensitisation - 0.7932 79.32%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9195 91.95%
Acute Oral Toxicity (c) III 0.6086 60.86%
Estrogen receptor binding + 0.8577 85.77%
Androgen receptor binding + 0.6590 65.90%
Thyroid receptor binding + 0.8055 80.55%
Glucocorticoid receptor binding + 0.7069 70.69%
Aromatase binding + 0.6297 62.97%
PPAR gamma + 0.8098 80.98%
Honey bee toxicity - 0.7196 71.96%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9632 96.32%

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
CHEMBL240 Q12809 HERG 99.43% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.61% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 96.41% 98.59%
CHEMBL1914 P06276 Butyrylcholinesterase 94.86% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 94.70% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.05% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.70% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.50% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.51% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.84% 85.14%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 90.51% 85.49%
CHEMBL2581 P07339 Cathepsin D 89.84% 98.95%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.31% 89.44%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.91% 93.99%
CHEMBL230 P35354 Cyclooxygenase-2 88.30% 89.63%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.11% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.97% 89.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.20% 96.39%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.11% 94.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.74% 95.83%
CHEMBL3524 P56524 Histone deacetylase 4 84.42% 92.97%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.30% 97.50%
CHEMBL222 P23975 Norepinephrine transporter 84.23% 96.06%
CHEMBL5028 O14672 ADAM10 84.02% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.51% 97.09%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 80.85% 97.15%
CHEMBL221 P23219 Cyclooxygenase-1 80.80% 90.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.57% 91.71%
CHEMBL226 P30542 Adenosine A1 receptor 80.04% 95.93%

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.
Flindersia acuminata

Cross-Links

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PubChem 74405766
LOTUS LTS0020511
wikiData Q105129480