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Pyonitrin 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 ed886b6d-efdf-42e2-a67e-9930598159b2
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name 2-[4-(1,6-dichloro-3H-pyrrolo[2,3-c]quinolin-4-yl)-1,3-thiazol-2-yl]phenol
SMILES (Canonical) C1=CC=C(C(=C1)C2=NC(=CS2)C3=C4C(=C5C=CC=C(C5=N3)Cl)C(=CN4)Cl)O
SMILES (Isomeric) C1=CC=C(C(=C1)C2=NC(=CS2)C3=C4C(=C5C=CC=C(C5=N3)Cl)C(=CN4)Cl)O
InChI InChI=1S/C20H11Cl2N3OS/c21-12-6-3-5-11-16-13(22)8-23-19(16)18(25-17(11)12)14-9-27-20(24-14)10-4-1-2-7-15(10)26/h1-9,23,26H
InChI Key SUEYFBRHOFKAFG-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H11Cl2N3OS
Molecular Weight 412.30 g/mol
Exact Mass 410.9999885 g/mol
Topological Polar Surface Area (TPSA) 90.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 6.52
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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2-[4-(1,6-dichloro-3H-pyrrolo[2,3-c]quinolin-4-yl)-1,3-thiazol-2-yl]phenol
2-(4-(1,6-dichloro-3H-pyrrolo(2,3-c)quinolin-4-yl)-1,3-thiazol-2-yl)phenol
RefChem:177384
CHEBI:226098
DTXSID101336865

2D Structure

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2D Structure of Pyonitrin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 - 0.7254 72.54%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6842 68.42%
OATP2B1 inhibitior - 0.5812 58.12%
OATP1B1 inhibitior + 0.9040 90.40%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8881 88.81%
P-glycoprotein inhibitior - 0.7216 72.16%
P-glycoprotein substrate - 0.7806 78.06%
CYP3A4 substrate + 0.6291 62.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8161 81.61%
CYP3A4 inhibition - 0.5837 58.37%
CYP2C9 inhibition + 0.6471 64.71%
CYP2C19 inhibition + 0.6704 67.04%
CYP2D6 inhibition - 0.6800 68.00%
CYP1A2 inhibition + 0.9591 95.91%
CYP2C8 inhibition + 0.7136 71.36%
CYP inhibitory promiscuity + 0.8801 88.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7619 76.19%
Carcinogenicity (trinary) Non-required 0.6474 64.74%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.7311 73.11%
Skin irritation - 0.7614 76.14%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5706 57.06%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation - 0.8522 85.22%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6507 65.07%
Acute Oral Toxicity (c) III 0.4311 43.11%
Estrogen receptor binding + 0.9225 92.25%
Androgen receptor binding + 0.7955 79.55%
Thyroid receptor binding + 0.7861 78.61%
Glucocorticoid receptor binding + 0.9116 91.16%
Aromatase binding + 0.8203 82.03%
PPAR gamma + 0.9068 90.68%
Honey bee toxicity - 0.8187 81.87%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.9212 92.12%

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
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.47% 93.03%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 96.59% 93.24%
CHEMBL1951 P21397 Monoamine oxidase A 96.13% 91.49%
CHEMBL230 P35354 Cyclooxygenase-2 95.16% 89.63%
CHEMBL2637 P53779 c-Jun N-terminal kinase 3 95.10% 92.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.21% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.81% 99.15%
CHEMBL1937 Q92769 Histone deacetylase 2 92.56% 94.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.73% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.54% 94.00%
CHEMBL3384 Q16512 Protein kinase N1 89.80% 80.71%
CHEMBL2147 P11309 Serine/threonine-protein kinase PIM1 89.69% 97.95%
CHEMBL2581 P07339 Cathepsin D 89.44% 98.95%
CHEMBL308 P06493 Cyclin-dependent kinase 1 89.01% 91.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.88% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.26% 96.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.11% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.08% 95.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.49% 82.86%
CHEMBL3902 P09211 Glutathione S-transferase Pi 86.05% 93.81%
CHEMBL3401 O75469 Pregnane X receptor 85.33% 94.73%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 85.22% 96.42%
CHEMBL1811 P34995 Prostanoid EP1 receptor 84.58% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.38% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.14% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.04% 83.00%
CHEMBL240 Q12809 HERG 83.00% 89.76%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.86% 83.10%
CHEMBL4422 O14842 Free fatty acid receptor 1 82.40% 93.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.34% 85.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.85% 96.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.78% 96.39%
CHEMBL221 P23219 Cyclooxygenase-1 81.70% 90.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.02% 85.94%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.12% 96.12%

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 146682100
LOTUS LTS0189992
wikiData Q105260854