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(1R,4S,7S)-4-benzyl-9-[(1R,4S,7S)-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-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 805ae295-9f62-4e49-bae1-53d8e635c0d1
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,4S,7S)-4-benzyl-9-[(1R,4S,7S)-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical) CC(C)CC1C(=O)N2C(CC3(C2NC4=CC=CC=C43)C56CC7C(=O)NC(C(=O)N7C5NC8=CC=CC=C68)CC9=CC=CC=C9)C(=O)N1
SMILES (Isomeric) CC(C)C[C@H]1C(=O)N2[C@@H](CC3([C@@H]2NC4=CC=CC=C43)C56C[C@H]7C(=O)N[C@H](C(=O)N7[C@H]5NC8=CC=CC=C68)CC9=CC=CC=C9)C(=O)N1
InChI InChI=1S/C37H38N6O4/c1-20(2)16-26-32(46)42-28(30(44)38-26)18-36(22-12-6-8-14-24(22)40-34(36)42)37-19-29-31(45)39-27(17-21-10-4-3-5-11-21)33(47)43(29)35(37)41-25-15-9-7-13-23(25)37/h3-15,20,26-29,34-35,40-41H,16-19H2,1-2H3,(H,38,44)(H,39,45)/t26-,27-,28-,29-,34+,35+,36?,37?/m0/s1
InChI Key QQLUWDJRGUSAKT-PEFRYSBJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38N6O4
Molecular Weight 630.70 g/mol
Exact Mass 630.29545371 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.85
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4S,7S)-4-benzyl-9-[(1R,4S,7S)-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9828 98.28%
Caco-2 - 0.8135 81.35%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6289 62.89%
OATP2B1 inhibitior + 0.5707 57.07%
OATP1B1 inhibitior + 0.9094 90.94%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8566 85.66%
BSEP inhibitior + 0.9825 98.25%
P-glycoprotein inhibitior + 0.8358 83.58%
P-glycoprotein substrate + 0.7403 74.03%
CYP3A4 substrate + 0.6212 62.12%
CYP2C9 substrate - 0.8125 81.25%
CYP2D6 substrate - 0.8271 82.71%
CYP3A4 inhibition - 0.7032 70.32%
CYP2C9 inhibition - 0.6480 64.80%
CYP2C19 inhibition - 0.5574 55.74%
CYP2D6 inhibition - 0.8419 84.19%
CYP1A2 inhibition - 0.6520 65.20%
CYP2C8 inhibition - 0.7915 79.15%
CYP inhibitory promiscuity - 0.5469 54.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6059 60.59%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9405 94.05%
Skin irritation - 0.8021 80.21%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7841 78.41%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5554 55.54%
skin sensitisation - 0.8762 87.62%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.7245 72.45%
Acute Oral Toxicity (c) III 0.5450 54.50%
Estrogen receptor binding + 0.7643 76.43%
Androgen receptor binding + 0.7721 77.21%
Thyroid receptor binding + 0.6170 61.70%
Glucocorticoid receptor binding + 0.7126 71.26%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7782 77.82%
Honey bee toxicity - 0.8511 85.11%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9555 95.55%

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 99.31% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 93.96% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.35% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 92.09% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.99% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.86% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.65% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.33% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.99% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 86.21% 90.17%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.25% 88.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.53% 93.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.48% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.25% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.57% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.57% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.15% 94.62%

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 101651924
LOTUS LTS0189557
wikiData Q77571862