(2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.02,7.013,17]heptadecane

Details

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Internal ID bb3b15bc-47be-42c4-b097-ec80129de9aa
Taxonomy Organoheterocyclic compounds > Pyridopyrimidines
IUPAC Name (2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.02,7.013,17]heptadecane
SMILES (Canonical) C1CCN2CC3CCCC4C3N(C2C1)CCC4
SMILES (Isomeric) C1CCN2C[C@@H]3CCC[C@@H]4[C@H]3N([C@H]2C1)CCC4
InChI InChI=1S/C15H26N2/c1-2-9-16-11-13-6-3-5-12-7-4-10-17(15(12)13)14(16)8-1/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1
InChI Key ZUZDBCDZKDLXPJ-ZQDZILKHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H26N2
Molecular Weight 234.38 g/mol
Exact Mass 234.209598838 g/mol
Topological Polar Surface Area (TPSA) 6.50 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.02,7.013,17]heptadecane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9867 98.67%
Caco-2 + 0.7217 72.17%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4250 42.50%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.9485 94.85%
OATP1B3 inhibitior + 0.9519 95.19%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.7409 74.09%
P-glycoprotein inhibitior - 0.9552 95.52%
P-glycoprotein substrate - 0.8858 88.58%
CYP3A4 substrate - 0.5743 57.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6709 67.09%
CYP3A4 inhibition - 0.9636 96.36%
CYP2C9 inhibition - 0.9547 95.47%
CYP2C19 inhibition - 0.9452 94.52%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.6673 66.73%
CYP2C8 inhibition - 0.9588 95.88%
CYP inhibitory promiscuity - 0.7437 74.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6876 68.76%
Eye corrosion + 0.8703 87.03%
Eye irritation + 0.9352 93.52%
Skin irritation + 0.5733 57.33%
Skin corrosion + 0.7010 70.10%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4756 47.56%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.8250 82.50%
skin sensitisation - 0.8930 89.30%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.7452 74.52%
Acute Oral Toxicity (c) III 0.7039 70.39%
Estrogen receptor binding - 0.8730 87.30%
Androgen receptor binding - 0.6037 60.37%
Thyroid receptor binding - 0.7160 71.60%
Glucocorticoid receptor binding - 0.7569 75.69%
Aromatase binding - 0.8304 83.04%
PPAR gamma - 0.8811 88.11%
Honey bee toxicity - 0.8117 81.17%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity - 0.8519 85.19%

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
CHEMBL1978 P11511 Cytochrome P450 19A1 91.66% 91.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.16% 97.25%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 90.77% 94.78%
CHEMBL3023 Q9NRA0 Sphingosine kinase 2 88.37% 95.61%
CHEMBL240 Q12809 HERG 88.26% 89.76%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 88.22% 92.38%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 87.85% 96.03%
CHEMBL237 P41145 Kappa opioid receptor 87.75% 98.10%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.81% 99.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.30% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.26% 98.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.06% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.49% 95.50%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.91% 95.34%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.84% 98.99%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.68% 90.24%
CHEMBL2094108 P49354 Protein farnesyltransferase 82.34% 97.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.20% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.17% 95.89%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 82.11% 96.67%
CHEMBL274 P51681 C-C chemokine receptor type 5 82.08% 98.77%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 81.82% 97.98%
CHEMBL267 P12931 Tyrosine-protein kinase SRC 81.46% 95.69%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.84% 99.29%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.74% 98.46%
CHEMBL2581 P07339 Cathepsin D 80.60% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.20% 93.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.12% 92.94%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.05% 91.43%

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.
Nitraria sibirica

Cross-Links

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PubChem 7278936
LOTUS LTS0101777
wikiData Q105384183