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N,5-dimethyl-2-[2-[4-methyl-2-[4-methyl-2-(4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxamide

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 3ccc3aa9-6912-495c-b829-00caadb5ceb4
Taxonomy Organoheterocyclic compounds > Azoles > Oxazoles > 2,4,5-trisubstituted oxazoles
IUPAC Name N,5-dimethyl-2-[2-[4-methyl-2-[4-methyl-2-(4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxamide
SMILES (Canonical) CC1=C(N=C(O1)C2CSC(=N2)C3(CSC(=N3)C4(CSC(=N4)C5(CSC(=N5)C(C)C)C)C)C)C(=O)NC
SMILES (Isomeric) CC1=C(N=C(O1)C2CSC(=N2)C3(CSC(=N3)C4(CSC(=N4)C5(CSC(=N5)C(C)C)C)C)C)C(=O)NC
InChI InChI=1S/C24H32N6O2S4/c1-12(2)18-28-23(5,9-34-18)20-30-24(6,11-36-20)21-29-22(4,10-35-21)19-26-14(8-33-19)17-27-15(13(3)32-17)16(31)25-7/h12,14H,8-11H2,1-7H3,(H,25,31)
InChI Key GVJPLGIXTTUHTR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H32N6O2S4
Molecular Weight 564.80 g/mol
Exact Mass 564.14695898 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N,5-dimethyl-2-[2-[4-methyl-2-[4-methyl-2-(4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9634 96.34%
Caco-2 - 0.8005 80.05%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6121 61.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9075 90.75%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7016 70.16%
P-glycoprotein inhibitior + 0.6369 63.69%
P-glycoprotein substrate - 0.5265 52.65%
CYP3A4 substrate + 0.6336 63.36%
CYP2C9 substrate - 0.6003 60.03%
CYP2D6 substrate - 0.8919 89.19%
CYP3A4 inhibition - 0.9472 94.72%
CYP2C9 inhibition - 0.6053 60.53%
CYP2C19 inhibition - 0.5069 50.69%
CYP2D6 inhibition - 0.8904 89.04%
CYP1A2 inhibition - 0.5295 52.95%
CYP2C8 inhibition - 0.6281 62.81%
CYP inhibitory promiscuity + 0.5073 50.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6418 64.18%
Eye corrosion - 0.9769 97.69%
Eye irritation - 0.9238 92.38%
Skin irritation - 0.7733 77.33%
Skin corrosion - 0.8997 89.97%
Ames mutagenesis - 0.6064 60.64%
Human Ether-a-go-go-Related Gene inhibition - 0.4519 45.19%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.6533 65.33%
skin sensitisation - 0.7965 79.65%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6009 60.09%
Acute Oral Toxicity (c) III 0.5805 58.05%
Estrogen receptor binding + 0.6054 60.54%
Androgen receptor binding + 0.6395 63.95%
Thyroid receptor binding + 0.6759 67.59%
Glucocorticoid receptor binding + 0.5559 55.59%
Aromatase binding + 0.6025 60.25%
PPAR gamma + 0.6543 65.43%
Honey bee toxicity - 0.6669 66.69%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.5182 51.82%

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
CHEMBL1293294 P51151 Ras-related protein Rab-9A 93.33% 87.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.48% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 89.67% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.39% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 88.62% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.49% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.26% 94.45%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 88.12% 95.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.74% 96.38%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 87.21% 88.84%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.82% 85.30%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 86.26% 81.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.02% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.51% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.71% 93.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.13% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.10% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.05% 85.14%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.02% 81.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.44% 96.77%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.86% 80.96%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.71% 90.71%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 81.42% 92.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.75% 99.15%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.62% 83.10%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 14728901
LOTUS LTS0226376
wikiData Q105021308