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[2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl](1H-indol-3-yl)methanone

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 fe12bbb7-4f60-4f2f-8bc2-d31a92f21621
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Alpha carbolines
IUPAC Name [4-(dimethylamino)-3,5,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaen-7-yl]-(1H-indol-3-yl)methanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H18N6O/c1-29(2)23-27-18-17-13-8-4-6-10-16(13)25-22(17)26-20(19(18)28-23)21(30)14-11-24-15-9-5-3-7-12(14)15/h3-11,24H,1-2H3,(H,25,26)(H,27,28)
InChI Key HFDRCDQEZCGEDH-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C23H18N6O
Molecular Weight 394.40 g/mol
Exact Mass 394.15420922 g/mol
Topological Polar Surface Area (TPSA) 93.50 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.37
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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[2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl](1H-indol-3-yl)methanone
InChI=1/C23H18N6O/c1-29(2)23-27-18-17-13-8-4-6-10-16(13)25-22(17)26-20(19(18)28-23)21(30)14-11-24-15-9-5-3-7-12(14)15/h3-11,24H,1-2H3,(H,25,26)(H,27,28
methanone, [2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl]-1H-indol-3-yl-

2D Structure

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2D Structure of [2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl](1H-indol-3-yl)methanone

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 - 0.5215 52.15%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6516 65.16%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.9016 90.16%
OATP1B3 inhibitior + 0.9457 94.57%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9054 90.54%
P-glycoprotein inhibitior + 0.8531 85.31%
P-glycoprotein substrate - 0.5927 59.27%
CYP3A4 substrate + 0.6370 63.70%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8640 86.40%
CYP3A4 inhibition + 0.5226 52.26%
CYP2C9 inhibition - 0.8096 80.96%
CYP2C19 inhibition - 0.5987 59.87%
CYP2D6 inhibition - 0.5669 56.69%
CYP1A2 inhibition + 0.8689 86.89%
CYP2C8 inhibition + 0.5515 55.15%
CYP inhibitory promiscuity + 0.5925 59.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.3754 37.54%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.6953 69.53%
Skin irritation - 0.7328 73.28%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis + 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4509 45.09%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6448 64.48%
skin sensitisation - 0.9116 91.16%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5984 59.84%
Acute Oral Toxicity (c) III 0.7068 70.68%
Estrogen receptor binding + 0.8932 89.32%
Androgen receptor binding + 0.7470 74.70%
Thyroid receptor binding + 0.8292 82.92%
Glucocorticoid receptor binding + 0.7416 74.16%
Aromatase binding + 0.7113 71.13%
PPAR gamma + 0.6822 68.22%
Honey bee toxicity - 0.8839 88.39%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.7783 77.83%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.31% 96.09%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 92.96% 81.14%
CHEMBL2581 P07339 Cathepsin D 91.21% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.73% 88.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.19% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.59% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.47% 93.03%
CHEMBL2535 P11166 Glucose transporter 88.36% 98.75%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.10% 89.44%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.83% 99.23%
CHEMBL1781 P11387 DNA topoisomerase I 86.71% 97.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.80% 90.17%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.66% 96.67%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.17% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 83.11% 92.98%
CHEMBL255 P29275 Adenosine A2b receptor 82.98% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.98% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 82.31% 94.73%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.26% 92.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.26% 90.08%

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 5324326
LOTUS LTS0238064
wikiData Q105027243