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7-[(1H-Indol-3-yl)methyl]quinazolino(3,2-A)-1,4-benzodiazepin-5,13-(6H,7H)-dione

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 bc2d16e3-9c79-4d57-8df8-de09c00e943b
Taxonomy Organoheterocyclic compounds > Pyrimidodiazepines
IUPAC Name 7-(1H-indol-3-ylmethyl)-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
SMILES (Canonical) C1=CC=C2C(=C1)C(=CN2)CC3C4=NC5=CC=CC=C5C(=O)N4C6=CC=CC=C6C(=O)N3
SMILES (Isomeric) C1=CC=C2C(=C1)C(=CN2)CC3C4=NC5=CC=CC=C5C(=O)N4C6=CC=CC=C6C(=O)N3
InChI InChI=1S/C25H18N4O2/c30-24-18-9-3-6-12-22(18)29-23(27-20-11-5-2-8-17(20)25(29)31)21(28-24)13-15-14-26-19-10-4-1-7-16(15)19/h1-12,14,21,26H,13H2,(H,28,30)
InChI Key BUTFEAMXSRJHIM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H18N4O2
Molecular Weight 406.40 g/mol
Exact Mass 406.14297583 g/mol
Topological Polar Surface Area (TPSA) 77.60 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.89
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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BUTFEAMXSRJHIM-UHFFFAOYSA-N
L001766
7-[(1H-Indol-3-yl)methyl]quinazolino(3,2-A)-1,4-benzodiazepin-5,13-(6H,7H)-dione
7-[(1H-indol-3-yl)methyl]quinazolino-(3,2-A)-1,4-benzodiazepin-5,13-(6H,7H)-dione

2D Structure

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2D Structure of 7-[(1H-Indol-3-yl)methyl]quinazolino(3,2-A)-1,4-benzodiazepin-5,13-(6H,7H)-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 - 0.5691 56.91%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5790 57.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8826 88.26%
OATP1B3 inhibitior + 0.9449 94.49%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6714 67.14%
BSEP inhibitior + 0.9223 92.23%
P-glycoprotein inhibitior - 0.5491 54.91%
P-glycoprotein substrate - 0.5957 59.57%
CYP3A4 substrate + 0.6462 64.62%
CYP2C9 substrate - 0.5042 50.42%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition + 0.5810 58.10%
CYP2C9 inhibition - 0.6985 69.85%
CYP2C19 inhibition - 0.5700 57.00%
CYP2D6 inhibition - 0.7715 77.15%
CYP1A2 inhibition - 0.5119 51.19%
CYP2C8 inhibition + 0.5648 56.48%
CYP inhibitory promiscuity + 0.7123 71.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5971 59.71%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9887 98.87%
Skin irritation - 0.8426 84.26%
Skin corrosion - 0.9616 96.16%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7442 74.42%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5306 53.06%
skin sensitisation - 0.9178 91.78%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4932 49.32%
Acute Oral Toxicity (c) II 0.4844 48.44%
Estrogen receptor binding + 0.7588 75.88%
Androgen receptor binding + 0.5868 58.68%
Thyroid receptor binding - 0.5400 54.00%
Glucocorticoid receptor binding + 0.7593 75.93%
Aromatase binding + 0.5978 59.78%
PPAR gamma + 0.7871 78.71%
Honey bee toxicity - 0.8498 84.98%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.5221 52.21%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.46% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.74% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.00% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.86% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.95% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.28% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 93.10% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 92.78% 94.75%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 91.78% 96.39%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.66% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.46% 97.64%
CHEMBL308 P06493 Cyclin-dependent kinase 1 91.28% 91.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.96% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.74% 94.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 89.48% 96.25%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.69% 99.15%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.68% 92.62%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.79% 92.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.31% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.59% 86.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.80% 96.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.75% 93.40%
CHEMBL1781 P11387 DNA topoisomerase I 84.08% 97.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.23% 93.99%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 83.08% 91.43%
CHEMBL4644 P41968 Melanocortin receptor 3 82.90% 99.52%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.50% 89.00%
CHEMBL2535 P11166 Glucose transporter 82.49% 98.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.17% 95.71%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.05% 95.00%
CHEMBL4040 P28482 MAP kinase ERK2 80.88% 83.82%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.83% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.08% 91.38%

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 13603553
LOTUS LTS0265106
wikiData Q103817032