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1-(3-Fluorophenyl)-2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methylbenzo[cd]indol-3-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 9a0165bf-f3cc-40ea-a3e0-e7da8e55a300
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 2-phenylindoles
IUPAC Name 1-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methylbenzo[cd]indol-3-one
SMILES (Canonical) CC1=CC2=C3C(=C1)N(C(=C3C(=O)C=C2)C4=C(C(=CC=C4)OC)CO)C5=CC(=CC=C5)F
SMILES (Isomeric) CC1=CC2=C3C(=C1)N(C(=C3C(=O)C=C2)C4=C(C(=CC=C4)OC)CO)C5=CC(=CC=C5)F
InChI InChI=1S/C26H20FNO3/c1-15-11-16-9-10-22(30)25-24(16)21(12-15)28(18-6-3-5-17(27)13-18)26(25)19-7-4-8-23(31-2)20(19)14-29/h3-13,29H,14H2,1-2H3
InChI Key OXTKILWPCGHJMT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H20FNO3
Molecular Weight 413.40 g/mol
Exact Mass 413.14272166 g/mol
Topological Polar Surface Area (TPSA) 51.50 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(3-Fluorophenyl)-2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methylbenzo[cd]indol-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 + 0.8290 82.90%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5680 56.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8814 88.14%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9645 96.45%
P-glycoprotein inhibitior + 0.6136 61.36%
P-glycoprotein substrate + 0.5064 50.64%
CYP3A4 substrate + 0.6730 67.30%
CYP2C9 substrate - 0.8117 81.17%
CYP2D6 substrate - 0.8344 83.44%
CYP3A4 inhibition - 0.6068 60.68%
CYP2C9 inhibition + 0.5898 58.98%
CYP2C19 inhibition + 0.8376 83.76%
CYP2D6 inhibition - 0.7572 75.72%
CYP1A2 inhibition + 0.7713 77.13%
CYP2C8 inhibition + 0.7199 71.99%
CYP inhibitory promiscuity + 0.9191 91.91%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8349 83.49%
Carcinogenicity (trinary) Non-required 0.3954 39.54%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9204 92.04%
Skin irritation - 0.8447 84.47%
Skin corrosion - 0.9496 94.96%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6570 65.70%
Micronuclear + 0.7674 76.74%
Hepatotoxicity + 0.5787 57.87%
skin sensitisation - 0.8691 86.91%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5740 57.40%
Acute Oral Toxicity (c) III 0.6537 65.37%
Estrogen receptor binding + 0.8540 85.40%
Androgen receptor binding + 0.6557 65.57%
Thyroid receptor binding + 0.6425 64.25%
Glucocorticoid receptor binding + 0.8070 80.70%
Aromatase binding + 0.5932 59.32%
PPAR gamma + 0.8143 81.43%
Honey bee toxicity - 0.8645 86.45%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9743 97.43%

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 98.59% 98.95%
CHEMBL2535 P11166 Glucose transporter 97.85% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.33% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.83% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.41% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.73% 85.14%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 92.55% 96.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.18% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.08% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.96% 89.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.43% 96.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.45% 96.09%
CHEMBL2047 Q96RI1 Bile acid receptor FXR 87.75% 96.10%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.58% 91.71%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 87.47% 92.38%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.89% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.63% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.91% 93.99%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.59% 95.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.20% 93.03%
CHEMBL3474 P14555 Phospholipase A2 group IIA 84.02% 94.05%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 83.84% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.09% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.17% 96.95%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 82.10% 96.86%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.70% 99.23%
CHEMBL1907 P15144 Aminopeptidase N 81.24% 93.31%

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 163155410
LOTUS LTS0235615
wikiData Q105202932