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1-[(12S,13R)-7-methoxy-12-(2-oxopropyl)-3,11,21-triazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(14),2,4(9),5,7,10,15,17,19-nonaen-13-yl]propan-2-one

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 62d60116-4816-450f-b2ff-6cfaf9a50add
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name 1-[(12S,13R)-7-methoxy-12-(2-oxopropyl)-3,11,21-triazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(14),2,4(9),5,7,10,15,17,19-nonaen-13-yl]propan-2-one
SMILES (Canonical) CC(=O)CC1C(N=C2C3=C(C=CC(=C3)OC)N=C2C4=C1C5=CC=CC=C5N4)CC(=O)C
SMILES (Isomeric) CC(=O)C[C@H]1[C@@H](N=C2C3=C(C=CC(=C3)OC)N=C2C4=C1C5=CC=CC=C5N4)CC(=O)C
InChI InChI=1S/C25H23N3O3/c1-13(29)10-17-21(11-14(2)30)28-23-18-12-15(31-3)8-9-20(18)27-25(23)24-22(17)16-6-4-5-7-19(16)26-24/h4-9,12,17,21,26H,10-11H2,1-3H3/t17-,21-/m0/s1
InChI Key RQZOWBVRFRUUKC-UWJYYQICSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H23N3O3
Molecular Weight 413.50 g/mol
Exact Mass 413.17394160 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 2.10
Atomic LogP (AlogP) 4.52
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(12S,13R)-7-methoxy-12-(2-oxopropyl)-3,11,21-triazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(14),2,4(9),5,7,10,15,17,19-nonaen-13-yl]propan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 + 0.5910 59.10%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7217 72.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8623 86.23%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8235 82.35%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9805 98.05%
P-glycoprotein inhibitior + 0.8927 89.27%
P-glycoprotein substrate + 0.5473 54.73%
CYP3A4 substrate + 0.6893 68.93%
CYP2C9 substrate - 0.6182 61.82%
CYP2D6 substrate - 0.7650 76.50%
CYP3A4 inhibition + 0.8265 82.65%
CYP2C9 inhibition - 0.5765 57.65%
CYP2C19 inhibition + 0.5574 55.74%
CYP2D6 inhibition - 0.7956 79.56%
CYP1A2 inhibition + 0.7125 71.25%
CYP2C8 inhibition + 0.7026 70.26%
CYP inhibitory promiscuity + 0.8390 83.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8643 86.43%
Carcinogenicity (trinary) Non-required 0.5070 50.70%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.8289 82.89%
Skin corrosion - 0.9443 94.43%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8729 87.29%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8860 88.60%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8290 82.90%
Acute Oral Toxicity (c) III 0.6117 61.17%
Estrogen receptor binding + 0.7706 77.06%
Androgen receptor binding + 0.8753 87.53%
Thyroid receptor binding + 0.5673 56.73%
Glucocorticoid receptor binding + 0.7415 74.15%
Aromatase binding - 0.5115 51.15%
PPAR gamma + 0.7324 73.24%
Honey bee toxicity - 0.8148 81.48%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9466 94.66%

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 98.94% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.09% 95.56%
CHEMBL2535 P11166 Glucose transporter 92.01% 98.75%
CHEMBL2581 P07339 Cathepsin D 90.83% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.11% 92.62%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.29% 89.44%
CHEMBL255 P29275 Adenosine A2b receptor 87.53% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.41% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.35% 92.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.08% 99.17%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 87.05% 85.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.85% 94.45%
CHEMBL4208 P20618 Proteasome component C5 86.13% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.66% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.36% 96.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.82% 94.62%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.35% 96.67%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.27% 94.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.99% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.99% 86.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.14% 96.39%

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 163028575
LOTUS LTS0134753
wikiData Q105243847