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1-(5-Cyanopyridin-2-YL)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

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 6298a0a8-fcca-4c01-ae64-f19a0a7b8443
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name 1-(5-cyanopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
SMILES (Canonical) CCC(=O)C1=C(C(=C(C=C1)F)C2CC2NC(=O)NC3=NC=C(C=C3)C#N)O
SMILES (Isomeric) CCC(=O)C1=C(C(=C(C=C1)F)[C@@H]2C[C@@H]2NC(=O)NC3=NC=C(C=C3)C#N)O
InChI InChI=1S/C19H17FN4O3/c1-2-15(25)11-4-5-13(20)17(18(11)26)12-7-14(12)23-19(27)24-16-6-3-10(8-21)9-22-16/h3-6,9,12,14,26H,2,7H2,1H3,(H2,22,23,24,27)/t12-,14+/m1/s1
InChI Key NKPHEWJJTGPRSL-OCCSQVGLSA-N
Popularity 28 references in papers

Physical and Chemical Properties

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Molecular Formula C19H17FN4O3
Molecular Weight 368.40 g/mol
Exact Mass 368.12846858 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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231957-54-3
MIV 150
MIV-1R
CHEMBL391735
824VSI942Y
1-(5-cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea
pc-815
UNII-824VSI942Y
1-(5-CYANOPYRIDIN-2-YL)-3-[(1S,2S)-2-(6-FLUORO-2-HYDROXY-3-PROPANOYLPHENYL)CYCLOPROPYL]UREA
PC 815
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 1-(5-Cyanopyridin-2-YL)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 - 0.7682 76.82%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.6625 66.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9010 90.10%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9003 90.03%
P-glycoprotein inhibitior - 0.7287 72.87%
P-glycoprotein substrate + 0.5387 53.87%
CYP3A4 substrate + 0.6418 64.18%
CYP2C9 substrate - 0.5821 58.21%
CYP2D6 substrate - 0.8470 84.70%
CYP3A4 inhibition - 0.8394 83.94%
CYP2C9 inhibition - 0.6658 66.58%
CYP2C19 inhibition - 0.6784 67.84%
CYP2D6 inhibition - 0.8711 87.11%
CYP1A2 inhibition - 0.6323 63.23%
CYP2C8 inhibition + 0.8817 88.17%
CYP inhibitory promiscuity - 0.6828 68.28%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.5602 56.02%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9957 99.57%
Skin irritation - 0.8140 81.40%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9161 91.61%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8655 86.55%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6364 63.64%
Acute Oral Toxicity (c) III 0.5834 58.34%
Estrogen receptor binding + 0.5910 59.10%
Androgen receptor binding + 0.5991 59.91%
Thyroid receptor binding + 0.5616 56.16%
Glucocorticoid receptor binding + 0.6245 62.45%
Aromatase binding - 0.5965 59.65%
PPAR gamma + 0.7670 76.70%
Honey bee toxicity - 0.8681 86.81%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7856 78.56%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 98.11% 97.53%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.13% 91.11%
CHEMBL284 P27487 Dipeptidyl peptidase IV 96.11% 95.69%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.55% 89.34%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.08% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.95% 97.09%
CHEMBL2535 P11166 Glucose transporter 92.19% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.76% 96.61%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.47% 91.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.18% 95.58%
CHEMBL221 P23219 Cyclooxygenase-1 91.16% 90.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.62% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.34% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.04% 97.36%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.97% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.48% 95.89%
CHEMBL4208 P20618 Proteasome component C5 87.41% 90.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.51% 94.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.43% 89.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.83% 91.79%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.20% 93.65%
CHEMBL3401 O75469 Pregnane X receptor 84.18% 94.73%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 83.32% 98.57%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.21% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.02% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.16% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.04% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.69% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.54% 86.33%

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 9907284
LOTUS LTS0065578
wikiData Q27269302