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Oxaline

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 f9bf16e4-d772-40d0-b101-83562ab1410b
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones
IUPAC Name (1S,9R,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILES (Canonical) CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C25)OC)OC
SMILES (Isomeric) CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC
InChI InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1
InChI Key SOHAVULMGIITDH-ZXPSTKSJSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C24H25N5O4
Molecular Weight 447.50 g/mol
Exact Mass 447.19065430 g/mol
Topological Polar Surface Area (TPSA) 99.80 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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55623-37-5
CHEMBL4443890
',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione
Q63399742
(3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1
(3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione

2D Structure

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2D Structure of Oxaline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9660 96.60%
Caco-2 - 0.6209 62.09%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4516 45.16%
OATP2B1 inhibitior - 0.7107 71.07%
OATP1B1 inhibitior + 0.8524 85.24%
OATP1B3 inhibitior + 0.9377 93.77%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9423 94.23%
P-glycoprotein inhibitior + 0.7902 79.02%
P-glycoprotein substrate + 0.5158 51.58%
CYP3A4 substrate + 0.6524 65.24%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8934 89.34%
CYP3A4 inhibition - 0.5130 51.30%
CYP2C9 inhibition - 0.5548 55.48%
CYP2C19 inhibition - 0.6142 61.42%
CYP2D6 inhibition - 0.8670 86.70%
CYP1A2 inhibition - 0.6450 64.50%
CYP2C8 inhibition + 0.7036 70.36%
CYP inhibitory promiscuity - 0.5406 54.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.4498 44.98%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7791 77.91%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8245 82.45%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6003 60.03%
skin sensitisation - 0.8594 85.94%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5801 58.01%
Acute Oral Toxicity (c) III 0.5464 54.64%
Estrogen receptor binding + 0.7537 75.37%
Androgen receptor binding + 0.7457 74.57%
Thyroid receptor binding + 0.7325 73.25%
Glucocorticoid receptor binding + 0.6633 66.33%
Aromatase binding + 0.7006 70.06%
PPAR gamma + 0.6790 67.90%
Honey bee toxicity - 0.6381 63.81%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9581 95.81%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.57% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.15% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.06% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.62% 96.09%
CHEMBL2535 P11166 Glucose transporter 89.23% 98.75%
CHEMBL2581 P07339 Cathepsin D 88.65% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.00% 92.88%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.29% 91.07%
CHEMBL1951 P21397 Monoamine oxidase A 86.63% 91.49%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.74% 93.65%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.53% 96.39%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.11% 93.40%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.94% 88.84%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.71% 98.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.67% 94.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.61% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.54% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.33% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.93% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.90% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.75% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.55% 94.00%
CHEMBL4208 P20618 Proteasome component C5 80.78% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.50% 95.89%
CHEMBL4070 P19784 Casein kinase II alpha (prime) 80.24% 91.67%

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 70698220
LOTUS LTS0175733
wikiData Q63399742