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Granulatimide

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 3fce24d2-9ae0-473c-b438-abae0a2e88d2
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles
IUPAC Name 3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione
SMILES (Canonical) C1=CC=C2C(=C1)C3=C4C(=C5C(=C3N2)NC=N5)C(=O)NC4=O
SMILES (Isomeric) C1=CC=C2C(=C1)C3=C4C(=C5C(=C3N2)NC=N5)C(=O)NC4=O
InChI InChI=1S/C15H8N4O2/c20-14-9-8-6-3-1-2-4-7(6)18-12(8)13-11(16-5-17-13)10(9)15(21)19-14/h1-5,18H,(H,16,17)(H,19,20,21)
InChI Key LBTREMHIJGMYQN-UHFFFAOYSA-N
Popularity 18 references in papers

Physical and Chemical Properties

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Molecular Formula C15H8N4O2
Molecular Weight 276.25 g/mol
Exact Mass 276.06472551 g/mol
Topological Polar Surface Area (TPSA) 90.60 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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CHEMBL240747
219828-99-6
SCHEMBL4238896
DTXSID90415922
BDBM50216165
1,11-dihydro-1,3,5,11-tetraaza-benzo[a]trindene-4,6-dione
3,11-Dihydro-1,3,5,11-tetraaza-benzo[a]trindene-4,6-dione
InChI=1/C15H8N4O2/c20-14-9-8-6-3-1-2-4-7(6)18-12(8)13-11(16-5-17-13)10(9)15(21)19-14/h1-5,18H,(H,16,17)(H,19,20,21

2D Structure

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2D Structure of Granulatimide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.5577 55.77%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6151 61.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9312 93.12%
OATP1B3 inhibitior + 0.9531 95.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5211 52.11%
P-glycoprotein inhibitior - 0.9113 91.13%
P-glycoprotein substrate - 0.8891 88.91%
CYP3A4 substrate + 0.5840 58.40%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.7992 79.92%
CYP2C9 inhibition - 0.8114 81.14%
CYP2C19 inhibition - 0.8678 86.78%
CYP2D6 inhibition - 0.7204 72.04%
CYP1A2 inhibition + 0.7942 79.42%
CYP2C8 inhibition + 0.4446 44.46%
CYP inhibitory promiscuity - 0.8747 87.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8643 86.43%
Carcinogenicity (trinary) Non-required 0.5596 55.96%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.8944 89.44%
Skin corrosion - 0.9750 97.50%
Ames mutagenesis + 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6858 68.58%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.9546 95.46%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.6062 60.62%
Acute Oral Toxicity (c) III 0.6747 67.47%
Estrogen receptor binding + 0.7281 72.81%
Androgen receptor binding + 0.8527 85.27%
Thyroid receptor binding + 0.5286 52.86%
Glucocorticoid receptor binding + 0.6858 68.58%
Aromatase binding + 0.8814 88.14%
PPAR gamma + 0.7169 71.69%
Honey bee toxicity - 0.8224 82.24%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.5473 54.73%

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
CHEMBL240 Q12809 HERG 98.27% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.38% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.12% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.88% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.06% 94.62%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 92.93% 81.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.87% 99.23%
CHEMBL1781 P11387 DNA topoisomerase I 91.18% 97.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.95% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.75% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 90.68% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.49% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 90.19% 94.75%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.11% 92.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.49% 94.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.84% 80.96%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.12% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.57% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.39% 96.67%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.37% 94.08%
CHEMBL2581 P07339 Cathepsin D 84.59% 98.95%
CHEMBL2535 P11166 Glucose transporter 83.30% 98.75%
CHEMBL308 P06493 Cyclin-dependent kinase 1 83.28% 91.73%
CHEMBL4302 P08183 P-glycoprotein 1 83.22% 92.98%
CHEMBL1951 P21397 Monoamine oxidase A 82.70% 91.49%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.25% 94.23%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.72% 96.47%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 80.35% 85.00%

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 5324595
LOTUS LTS0150853
wikiData Q82225003