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(3S)-2'-bromo-10-methyl-5'-methylsulfanylspiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),4,9(16),11,13-hexaene-3,4'-cyclohexa-2,5-diene]-1',8-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 250b4508-bea1-43bb-b012-ae50c826b255
Taxonomy Organoheterocyclic compounds > Phenanthrolines
IUPAC Name (3S)-2'-bromo-10-methyl-5'-methylsulfanylspiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),4,9(16),11,13-hexaene-3,4'-cyclohexa-2,5-diene]-1',8-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H14BrN3O2S/c1-24-9-10-3-5-22-16-14(10)18(24)19(26)17-15(16)20(4-6-23-17)8-11(21)12(25)7-13(20)27-2/h3-9,23H,1-2H3/t20-/m1/s1
InChI Key WNBYWMPTAIULLI-HXUWFJFHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H14BrN3O2S
Molecular Weight 440.30 g/mol
Exact Mass 438.99901 g/mol
Topological Polar Surface Area (TPSA) 89.30 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-2'-bromo-10-methyl-5'-methylsulfanylspiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),4,9(16),11,13-hexaene-3,4'-cyclohexa-2,5-diene]-1',8-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9895 98.95%
Caco-2 + 0.6076 60.76%
Blood Brain Barrier + 0.7037 70.37%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4857 48.57%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior + 0.9307 93.07%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6569 65.69%
P-glycoprotein inhibitior - 0.6148 61.48%
P-glycoprotein substrate + 0.5340 53.40%
CYP3A4 substrate + 0.6441 64.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition + 0.7500 75.00%
CYP2C9 inhibition + 0.7707 77.07%
CYP2C19 inhibition + 0.7298 72.98%
CYP2D6 inhibition - 0.7328 73.28%
CYP1A2 inhibition + 0.7228 72.28%
CYP2C8 inhibition + 0.4804 48.04%
CYP inhibitory promiscuity + 0.9703 97.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8429 84.29%
Carcinogenicity (trinary) Danger 0.4198 41.98%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9878 98.78%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7056 70.56%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6513 65.13%
skin sensitisation - 0.8309 83.09%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6123 61.23%
Acute Oral Toxicity (c) III 0.6220 62.20%
Estrogen receptor binding + 0.7020 70.20%
Androgen receptor binding + 0.6781 67.81%
Thyroid receptor binding + 0.5791 57.91%
Glucocorticoid receptor binding + 0.8243 82.43%
Aromatase binding + 0.6403 64.03%
PPAR gamma + 0.8700 87.00%
Honey bee toxicity - 0.8541 85.41%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9645 96.45%

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
CHEMBL230 P35354 Cyclooxygenase-2 96.54% 89.63%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.12% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.72% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 94.67% 94.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 94.01% 96.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.30% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 91.64% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.87% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.45% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.13% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.55% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.76% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.57% 94.42%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.22% 89.62%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.83% 93.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.82% 86.33%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.28% 93.65%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.02% 95.71%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.58% 98.00%
CHEMBL308 P06493 Cyclin-dependent kinase 1 81.57% 91.73%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.18% 88.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.16% 96.39%
CHEMBL301 P24941 Cyclin-dependent kinase 2 80.12% 91.23%

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 21777407
LOTUS LTS0245259
wikiData Q105308980