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Perophora

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 681b4867-d6a4-4a00-b3d9-62f1b607f0b0
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
IUPAC Name 13-bromo-4,6-dichloro-20-methyl-8,10,20,22-tetrazahexacyclo[15.7.0.01,9.02,7.011,16.017,21]tetracosa-2(7),3,5,8,11(16),12,14,21-octaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H17BrCl2N4/c1-28-7-5-21-13-3-2-11(22)8-16(13)26-18-20(21,4-6-25-19(21)28)14-9-12(23)10-15(24)17(14)27-18/h2-3,8-10H,4-7H2,1H3,(H,26,27)
InChI Key DTPIICGKNYGUFI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H17BrCl2N4
Molecular Weight 476.20 g/mol
Exact Mass 474.00136 g/mol
Topological Polar Surface Area (TPSA) 40.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 5.54
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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NSC723069
NSC-723069

2D Structure

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2D Structure of Perophora

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9791 97.91%
Caco-2 - 0.6382 63.82%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.8576 85.76%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior + 0.8808 88.08%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.8162 81.62%
P-glycoprotein inhibitior - 0.5201 52.01%
P-glycoprotein substrate + 0.5749 57.49%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 0.7992 79.92%
CYP2D6 substrate - 0.7992 79.92%
CYP3A4 inhibition - 0.9243 92.43%
CYP2C9 inhibition - 0.8804 88.04%
CYP2C19 inhibition - 0.7643 76.43%
CYP2D6 inhibition - 0.6773 67.73%
CYP1A2 inhibition - 0.7256 72.56%
CYP2C8 inhibition + 0.4888 48.88%
CYP inhibitory promiscuity - 0.7650 76.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6902 69.02%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9811 98.11%
Skin irritation - 0.7012 70.12%
Skin corrosion - 0.8920 89.20%
Ames mutagenesis - 0.6937 69.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8800 88.00%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8206 82.06%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6377 63.77%
Acute Oral Toxicity (c) III 0.4492 44.92%
Estrogen receptor binding + 0.8591 85.91%
Androgen receptor binding + 0.7832 78.32%
Thyroid receptor binding + 0.8289 82.89%
Glucocorticoid receptor binding + 0.8800 88.00%
Aromatase binding + 0.7731 77.31%
PPAR gamma + 0.9069 90.69%
Honey bee toxicity - 0.8554 85.54%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.9818 98.18%

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
CHEMBL240 Q12809 HERG 98.07% 89.76%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.45% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.42% 94.45%
CHEMBL4208 P20618 Proteasome component C5 95.11% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 95.07% 100.00%
CHEMBL2581 P07339 Cathepsin D 94.33% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.22% 94.00%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 91.77% 92.86%
CHEMBL238 Q01959 Dopamine transporter 91.66% 95.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.93% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.89% 90.24%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 89.11% 86.00%
CHEMBL4617 P11086 Phenylethanolamine N-methyltransferase 88.75% 81.00%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 87.65% 96.42%
CHEMBL1980 Q14524 Sodium channel protein type V alpha subunit 87.24% 92.50%
CHEMBL5014 O43353 Serine/threonine-protein kinase RIPK2 86.06% 86.79%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 85.94% 98.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.24% 94.78%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.01% 85.94%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.31% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.18% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.98% 95.56%
CHEMBL222 P23975 Norepinephrine transporter 83.88% 96.06%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.73% 93.81%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.58% 85.49%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 83.38% 91.79%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.48% 92.29%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.25% 93.99%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.21% 95.78%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.63% 96.25%
CHEMBL1937 Q92769 Histone deacetylase 2 81.04% 94.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.91% 89.62%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 80.23% 97.98%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.21% 85.30%

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 405650
LOTUS LTS0064813
wikiData Q104988968