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Cyclooroidin

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 f78e6482-2e26-49b8-b0fc-c249616dc759
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name (4S)-4-[(2-amino-1H-imidazol-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILES (Canonical) C1C(N2C(=CC(=C2Br)Br)C(=O)N1)CC3=CN=C(N3)N
SMILES (Isomeric) C1[C@@H](N2C(=CC(=C2Br)Br)C(=O)N1)CC3=CN=C(N3)N
InChI InChI=1S/C11H11Br2N5O/c12-7-2-8-10(19)15-4-6(18(8)9(7)13)1-5-3-16-11(14)17-5/h2-3,6H,1,4H2,(H,15,19)(H3,14,16,17)/t6-/m0/s1
InChI Key TWKBAJGOPXDKMJ-LURJTMIESA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C11H11Br2N5O
Molecular Weight 389.05 g/mol
Exact Mass 388.93099 g/mol
Topological Polar Surface Area (TPSA) 88.70 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.85
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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SCHEMBL16576895
(4S)-4-[(2-amino-1H-imidazol-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

2D Structure

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2D Structure of Cyclooroidin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9867 98.67%
Caco-2 - 0.5526 55.26%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Nucleus 0.4006 40.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9573 95.73%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6703 67.03%
P-glycoprotein inhibitior - 0.9031 90.31%
P-glycoprotein substrate - 0.5895 58.95%
CYP3A4 substrate - 0.5160 51.60%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8766 87.66%
CYP3A4 inhibition + 0.5106 51.06%
CYP2C9 inhibition - 0.8430 84.30%
CYP2C19 inhibition - 0.7677 76.77%
CYP2D6 inhibition - 0.8124 81.24%
CYP1A2 inhibition + 0.6234 62.34%
CYP2C8 inhibition - 0.6982 69.82%
CYP inhibitory promiscuity - 0.5851 58.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8722 87.22%
Carcinogenicity (trinary) Non-required 0.6005 60.05%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9848 98.48%
Skin irritation - 0.7624 76.24%
Skin corrosion - 0.9358 93.58%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6986 69.86%
Micronuclear + 0.9300 93.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8745 87.45%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8869 88.69%
Acute Oral Toxicity (c) III 0.5787 57.87%
Estrogen receptor binding + 0.6054 60.54%
Androgen receptor binding - 0.7113 71.13%
Thyroid receptor binding + 0.6526 65.26%
Glucocorticoid receptor binding - 0.5668 56.68%
Aromatase binding + 0.5209 52.09%
PPAR gamma - 0.4830 48.30%
Honey bee toxicity - 0.8380 83.80%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.6062 60.62%

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
CHEMBL4040 P28482 MAP kinase ERK2 97.81% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.71% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.25% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.16% 91.11%
CHEMBL325 Q13547 Histone deacetylase 1 95.12% 95.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.51% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.64% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 92.76% 94.75%
CHEMBL230 P35354 Cyclooxygenase-2 91.98% 89.63%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.56% 85.30%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.25% 95.17%
CHEMBL1952 P04818 Thymidylate synthase 90.94% 93.53%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.51% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.91% 88.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.65% 85.14%
CHEMBL1978 P11511 Cytochrome P450 19A1 88.67% 91.76%
CHEMBL2581 P07339 Cathepsin D 87.78% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.33% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.79% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.53% 94.00%
CHEMBL4208 P20618 Proteasome component C5 86.51% 90.00%
CHEMBL228 P31645 Serotonin transporter 86.31% 95.51%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.20% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 85.77% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.51% 93.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.45% 93.99%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.34% 90.71%
CHEMBL2535 P11166 Glucose transporter 83.39% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.75% 89.62%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.51% 97.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.51% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.32% 95.89%

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.
Artemisia vestita
Monochaetum vulcanicum

Cross-Links

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PubChem 10739060
NPASS NPC208180
LOTUS LTS0088215
wikiData Q105265867