Raistrickin

Details

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Internal ID 79b6888f-5b79-43dd-9160-6574b171e9cd
Taxonomy Organoheterocyclic compounds > Pyrimidodiazepines
IUPAC Name 5,7-dihydroquinazolino[3,2-d][1,4]benzodiazepine-6,9-dione
SMILES (Canonical) C1C(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4C(=O)N31
SMILES (Isomeric) C1C(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4C(=O)N31
InChI InChI=1S/C16H11N3O2/c20-14-9-19-15(10-5-1-3-7-12(10)17-14)18-13-8-4-2-6-11(13)16(19)21/h1-8H,9H2,(H,17,20)
InChI Key WLCANJZBHABHMF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H11N3O2
Molecular Weight 277.28 g/mol
Exact Mass 277.085126602 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.02
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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CHEMBL4466543
SCHEMBL10923868

2D Structure

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2D Structure of Raistrickin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.7401 74.01%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.8429 84.29%
Subcellular localzation Mitochondria 0.5235 52.35%
OATP2B1 inhibitior - 0.8540 85.40%
OATP1B1 inhibitior + 0.9480 94.80%
OATP1B3 inhibitior + 0.9470 94.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.6119 61.19%
P-glycoprotein inhibitior - 0.8891 88.91%
P-glycoprotein substrate - 0.8768 87.68%
CYP3A4 substrate + 0.5820 58.20%
CYP2C9 substrate - 0.8110 81.10%
CYP2D6 substrate - 0.8977 89.77%
CYP3A4 inhibition - 0.9010 90.10%
CYP2C9 inhibition - 0.7312 73.12%
CYP2C19 inhibition - 0.5669 56.69%
CYP2D6 inhibition - 0.9569 95.69%
CYP1A2 inhibition + 0.8008 80.08%
CYP2C8 inhibition - 0.7507 75.07%
CYP inhibitory promiscuity - 0.6424 64.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6816 68.16%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9650 96.50%
Skin irritation - 0.8301 83.01%
Skin corrosion - 0.9637 96.37%
Ames mutagenesis + 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7249 72.49%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.9048 90.48%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.7526 75.26%
Acute Oral Toxicity (c) III 0.5460 54.60%
Estrogen receptor binding + 0.7361 73.61%
Androgen receptor binding + 0.5358 53.58%
Thyroid receptor binding + 0.5691 56.91%
Glucocorticoid receptor binding + 0.7959 79.59%
Aromatase binding + 0.8146 81.46%
PPAR gamma + 0.8710 87.10%
Honey bee toxicity - 0.9110 91.10%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity - 0.8498 84.98%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.91% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.46% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.05% 99.23%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 94.04% 96.47%
CHEMBL2581 P07339 Cathepsin D 92.76% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 92.44% 92.97%
CHEMBL5805 Q9NR97 Toll-like receptor 8 91.93% 96.25%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.30% 92.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.75% 94.62%
CHEMBL1937 Q92769 Histone deacetylase 2 88.75% 94.75%
CHEMBL230 P35354 Cyclooxygenase-2 88.20% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.44% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.77% 94.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.07% 96.39%
CHEMBL1781 P11387 DNA topoisomerase I 85.32% 97.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.03% 96.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.96% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.63% 99.15%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.27% 85.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.82% 89.00%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 81.62% 91.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.19% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.83% 97.64%

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 135666745
LOTUS LTS0023728
wikiData Q104200329