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2,4,5-trihydroxy-3-[2-hydroxy-5-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)anilino]-6-iminocyclohexene-1-carboxamide

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 0c2a6569-8ac4-47e5-afd3-bf941ed69fec
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
IUPAC Name 2,4,5-trihydroxy-3-[2-hydroxy-5-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)anilino]-6-iminocyclohexene-1-carboxamide
SMILES (Canonical) C1=CC2=C(C(=C1)O)N=C(NC2=O)C3=CC(=C(C=C3)O)NC4C(C(C(=N)C(=C4O)C(=O)N)O)O
SMILES (Isomeric) C1=CC2=C(C(=C1)O)N=C(NC2=O)C3=CC(=C(C=C3)O)NC4C(C(C(=N)C(=C4O)C(=O)N)O)O
InChI InChI=1S/C21H19N5O7/c22-13-12(19(23)32)16(29)15(18(31)17(13)30)24-9-6-7(4-5-10(9)27)20-25-14-8(21(33)26-20)2-1-3-11(14)28/h1-6,15,17-18,22,24,27-31H,(H2,23,32)(H,25,26,33)
InChI Key CSYYLLBGIIYORZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H19N5O7
Molecular Weight 453.40 g/mol
Exact Mass 453.12844796 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.17
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,4,5-trihydroxy-3-[2-hydroxy-5-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)anilino]-6-iminocyclohexene-1-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9414 94.14%
Caco-2 - 0.8963 89.63%
Blood Brain Barrier - 0.5629 56.29%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Nucleus 0.3307 33.07%
OATP2B1 inhibitior + 0.7175 71.75%
OATP1B1 inhibitior + 0.9338 93.38%
OATP1B3 inhibitior + 0.9478 94.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5999 59.99%
P-glycoprotein inhibitior - 0.6425 64.25%
P-glycoprotein substrate + 0.6420 64.20%
CYP3A4 substrate + 0.6338 63.38%
CYP2C9 substrate - 0.6088 60.88%
CYP2D6 substrate - 0.8418 84.18%
CYP3A4 inhibition - 0.7835 78.35%
CYP2C9 inhibition - 0.6873 68.73%
CYP2C19 inhibition - 0.5190 51.90%
CYP2D6 inhibition - 0.8590 85.90%
CYP1A2 inhibition - 0.5702 57.02%
CYP2C8 inhibition + 0.6690 66.90%
CYP inhibitory promiscuity - 0.8046 80.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6758 67.58%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9651 96.51%
Skin irritation - 0.8073 80.73%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6643 66.43%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8820 88.20%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8240 82.40%
Acute Oral Toxicity (c) III 0.4800 48.00%
Estrogen receptor binding + 0.7290 72.90%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding + 0.5132 51.32%
Glucocorticoid receptor binding + 0.7171 71.71%
Aromatase binding - 0.4835 48.35%
PPAR gamma + 0.6837 68.37%
Honey bee toxicity - 0.8306 83.06%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity + 0.6783 67.83%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.96% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.57% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 96.43% 83.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.36% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 94.69% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.68% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.16% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.65% 98.95%
CHEMBL2535 P11166 Glucose transporter 92.60% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.56% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.95% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 90.31% 90.17%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 87.45% 89.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.36% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.32% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.38% 89.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.95% 91.79%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.89% 95.56%
CHEMBL4530 P00488 Coagulation factor XIII 82.83% 96.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.80% 82.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.42% 90.71%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 82.24% 80.00%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 82.13% 95.72%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.82% 99.17%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 81.38% 81.14%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.26% 96.12%
CHEMBL3401 O75469 Pregnane X receptor 81.12% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.69% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.68% 97.09%

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 162995725
LOTUS LTS0262621
wikiData Q105350795