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Alanditrypinone

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 a4a957ba-bb18-453a-acfa-d76a283226d5
Taxonomy Organoheterocyclic compounds > Pyridopyrimidines
IUPAC Name (1R,2'R,3'aS,12R,16R)-2'-(1H-indol-3-ylmethyl)-12-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H26N6O3/c1-31-29-34-22-12-6-3-9-19(22)27(40)38(29)25(26(39)36-31)15-32(31)20-10-4-7-13-24(20)37-28(41)23(35-30(32)37)14-17-16-33-21-11-5-2-8-18(17)21/h2-13,16,23,25,30,33,35H,14-15H2,1H3,(H,36,39)/t23-,25-,30+,31+,32+/m1/s1
InChI Key XGMSBFCARQKIOJ-PGFNPXHBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H26N6O3
Molecular Weight 542.60 g/mol
Exact Mass 542.20663871 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.99
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Alanditrypinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9865 98.65%
Caco-2 - 0.8550 85.50%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5128 51.28%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8761 87.61%
OATP1B3 inhibitior + 0.9438 94.38%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8464 84.64%
BSEP inhibitior + 0.9953 99.53%
P-glycoprotein inhibitior + 0.8470 84.70%
P-glycoprotein substrate + 0.6959 69.59%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 0.7687 76.87%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition + 0.6526 65.26%
CYP2C9 inhibition - 0.5179 51.79%
CYP2C19 inhibition - 0.6042 60.42%
CYP2D6 inhibition - 0.8231 82.31%
CYP1A2 inhibition - 0.6308 63.08%
CYP2C8 inhibition + 0.6091 60.91%
CYP inhibitory promiscuity + 0.7874 78.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6172 61.72%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9623 96.23%
Skin irritation - 0.8177 81.77%
Skin corrosion - 0.9492 94.92%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8952 89.52%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.6159 61.59%
skin sensitisation - 0.8919 89.19%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.7510 75.10%
Acute Oral Toxicity (c) II 0.4666 46.66%
Estrogen receptor binding + 0.7499 74.99%
Androgen receptor binding + 0.7443 74.43%
Thyroid receptor binding + 0.6811 68.11%
Glucocorticoid receptor binding + 0.6998 69.98%
Aromatase binding - 0.5069 50.69%
PPAR gamma + 0.7541 75.41%
Honey bee toxicity - 0.7748 77.48%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7168 71.68%

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 97.96% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 96.51% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.62% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.32% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.26% 97.64%
CHEMBL1914 P06276 Butyrylcholinesterase 94.82% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.56% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.31% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.65% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 93.39% 98.59%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.40% 92.67%
CHEMBL5805 Q9NR97 Toll-like receptor 8 91.92% 96.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.85% 88.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 90.61% 96.39%
CHEMBL228 P31645 Serotonin transporter 90.28% 95.51%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.78% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.46% 86.33%
CHEMBL4644 P41968 Melanocortin receptor 3 86.76% 99.52%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.45% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.44% 94.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.44% 90.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.71% 88.42%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.70% 92.62%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 85.17% 95.00%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 84.54% 87.50%
CHEMBL204 P00734 Thrombin 82.38% 96.01%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.18% 91.43%

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 139584801
LOTUS LTS0081245
wikiData Q77376076