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Cycloshermilamine D

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 f7305697-0460-44ab-a3d6-b712d71aff9c
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name 21-(dimethylamino)-17-thia-1,11,14-triazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-2,4,6,8(23),9,11,13(18),19(22),20-nonaen-15-one
SMILES (Canonical) CN(C)C1=CC2=C3N1C4=CC=CC=C4C5=C3C(=NC=C5)C6=C2SCC(=O)N6
SMILES (Isomeric) CN(C)C1=CC2=C3N1C4=CC=CC=C4C5=C3C(=NC=C5)C6=C2SCC(=O)N6
InChI InChI=1S/C21H16N4OS/c1-24(2)16-9-13-20-17-12(11-5-3-4-6-14(11)25(16)20)7-8-22-18(17)19-21(13)27-10-15(26)23-19/h3-9H,10H2,1-2H3,(H,23,26)
InChI Key GPZYPHQBECMNGO-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H16N4OS
Molecular Weight 372.40 g/mol
Exact Mass 372.10448232 g/mol
Topological Polar Surface Area (TPSA) 74.90 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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21-(Dimethylamino)-17-thia-1,11,14-triazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-2,4,6,8(23),9,11,13(18),19(22),20-nonaen-15-one

2D Structure

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2D Structure of Cycloshermilamine D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9935 99.35%
Caco-2 + 0.6168 61.68%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.4850 48.50%
OATP2B1 inhibitior - 0.8498 84.98%
OATP1B1 inhibitior + 0.9198 91.98%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6428 64.28%
BSEP inhibitior + 0.7853 78.53%
P-glycoprotein inhibitior + 0.6553 65.53%
P-glycoprotein substrate + 0.5400 54.00%
CYP3A4 substrate + 0.6816 68.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8448 84.48%
CYP3A4 inhibition - 0.6124 61.24%
CYP2C9 inhibition - 0.7258 72.58%
CYP2C19 inhibition + 0.5736 57.36%
CYP2D6 inhibition - 0.8818 88.18%
CYP1A2 inhibition + 0.8263 82.63%
CYP2C8 inhibition - 0.6215 62.15%
CYP inhibitory promiscuity + 0.6812 68.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5622 56.22%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9880 98.80%
Skin irritation - 0.7554 75.54%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7883 78.83%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8669 86.69%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6907 69.07%
Acute Oral Toxicity (c) III 0.6407 64.07%
Estrogen receptor binding + 0.8215 82.15%
Androgen receptor binding + 0.6812 68.12%
Thyroid receptor binding + 0.7802 78.02%
Glucocorticoid receptor binding + 0.9282 92.82%
Aromatase binding + 0.7239 72.39%
PPAR gamma + 0.7854 78.54%
Honey bee toxicity - 0.8375 83.75%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.5723 57.23%

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
CHEMBL2581 P07339 Cathepsin D 97.94% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 97.47% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.19% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 95.68% 92.97%
CHEMBL230 P35354 Cyclooxygenase-2 95.17% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.14% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.63% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.39% 95.56%
CHEMBL2535 P11166 Glucose transporter 93.21% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.28% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 92.28% 96.67%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 91.41% 85.49%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 91.31% 93.65%
CHEMBL202 P00374 Dihydrofolate reductase 90.24% 89.92%
CHEMBL4302 P08183 P-glycoprotein 1 90.22% 92.98%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 89.77% 96.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.85% 94.00%
CHEMBL228 P31645 Serotonin transporter 87.68% 95.51%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 87.04% 95.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.96% 88.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.25% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.08% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.01% 82.69%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.81% 93.10%
CHEMBL4208 P20618 Proteasome component C5 84.41% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.17% 96.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.96% 90.08%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.80% 100.00%
CHEMBL244 P00742 Coagulation factor X 83.47% 98.41%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.44% 92.67%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.89% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.48% 95.89%

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.
Aframomum daniellii

Cross-Links

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PubChem 11793651
NPASS NPC6630
LOTUS LTS0081007
wikiData Q105015275