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6-[(1R)-1-[(3aS,8bR)-6-bromo-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]propyl]-2-imino-1,3-dimethylpteridin-4-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 92c8e7e4-8eab-4f83-a304-ca3c8729f635
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 6-[(1R)-1-[(3aS,8bR)-6-bromo-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]propyl]-2-imino-1,3-dimethylpteridin-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H26BrN7O/c1-5-13(16-11-25-18-17(26-16)19(31)30(4)21(24)29(18)3)22-8-9-28(2)20(22)27-15-10-12(23)6-7-14(15)22/h6-7,10-11,13,20,24,27H,5,8-9H2,1-4H3/t13-,20-,22+/m0/s1
InChI Key OAMCMYOSSAKFJX-DLQQFWPKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H26BrN7O
Molecular Weight 484.40 g/mol
Exact Mass 483.13822 g/mol
Topological Polar Surface Area (TPSA) 88.50 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.43
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(1R)-1-[(3aS,8bR)-6-bromo-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]propyl]-2-imino-1,3-dimethylpteridin-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 - 0.7105 71.05%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Lysosomes 0.4147 41.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8787 87.87%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7118 71.18%
P-glycoprotein inhibitior + 0.7101 71.01%
P-glycoprotein substrate + 0.7351 73.51%
CYP3A4 substrate + 0.6893 68.93%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition + 0.7927 79.27%
CYP2C9 inhibition - 0.6272 62.72%
CYP2C19 inhibition - 0.6241 62.41%
CYP2D6 inhibition - 0.6855 68.55%
CYP1A2 inhibition - 0.7074 70.74%
CYP2C8 inhibition + 0.5417 54.17%
CYP inhibitory promiscuity - 0.7504 75.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6552 65.52%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9763 97.63%
Skin irritation - 0.7639 76.39%
Skin corrosion - 0.9261 92.61%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7907 79.07%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8290 82.90%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8423 84.23%
Acute Oral Toxicity (c) III 0.5412 54.12%
Estrogen receptor binding - 0.5416 54.16%
Androgen receptor binding + 0.7158 71.58%
Thyroid receptor binding + 0.7831 78.31%
Glucocorticoid receptor binding + 0.6106 61.06%
Aromatase binding + 0.6210 62.10%
PPAR gamma + 0.6174 61.74%
Honey bee toxicity - 0.8080 80.80%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9848 98.48%

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 98.79% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.65% 93.40%
CHEMBL220 P22303 Acetylcholinesterase 98.61% 94.45%
CHEMBL240 Q12809 HERG 98.55% 89.76%
CHEMBL1937 Q92769 Histone deacetylase 2 97.84% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.59% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.10% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.49% 90.71%
CHEMBL202 P00374 Dihydrofolate reductase 92.72% 89.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.57% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.13% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.64% 85.14%
CHEMBL4072 P07858 Cathepsin B 90.37% 93.67%
CHEMBL3524 P56524 Histone deacetylase 4 89.85% 92.97%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.23% 95.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.94% 95.89%
CHEMBL4208 P20618 Proteasome component C5 87.63% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.42% 93.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.06% 91.03%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.74% 93.65%
CHEMBL4040 P28482 MAP kinase ERK2 85.21% 83.82%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.12% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.34% 86.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.29% 96.39%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.14% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.06% 94.42%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.97% 92.94%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.76% 98.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.58% 82.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.96% 96.90%
CHEMBL2535 P11166 Glucose transporter 82.95% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.25% 93.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.04% 100.00%
CHEMBL290 Q13370 Phosphodiesterase 3B 81.06% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.95% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.70% 100.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.51% 92.68%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.29% 96.25%

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 10323058
LOTUS LTS0265316
wikiData Q105188739