2-[2-[1-(5-chloro-1H-pyrrol-2-yl)-3-hydroxyprop-1-en-2-yl]-1,3-oxazol-4-yl]-4-methoxy-3-methyl-2,3-dihydropyran-6-one

Details

• Internal ID: 94ba9195-6d0f-4448-a9c4-370501fe5e1a
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 2-[2-[1-(5-chloro-1H-pyrrol-2-yl)-3-hydroxyprop-1-en-2-yl]-1,3-oxazol-4-yl]-4-methoxy-3-methyl-2,3-dihydropyran-6-one
• InChI: InChI=1S/C17H17ClN2O5/c1-9-13(23-2)6-15(22)25-16(9)12-8-24-17(20-12)10(7-21)5-11-3-4-14(18)19-11/h3-6,8-9,16,19,21H,7H2,1-2H3
• InChI Key: ZFKNRTLKFAAYBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇ClN₂O₅
• Molecular Weight: 364.80 g/mol
• Exact Mass: 364.0825993 g/mol
• Topological Polar Surface Area (TPSA): 97.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9284	92.84%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6756	67.56%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8267	82.67%
P-glycoprotein inhibitior	+	0.5790	57.90%
P-glycoprotein substrate	-	0.6277	62.77%
CYP3A4 substrate	+	0.6203	62.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8998	89.98%
CYP3A4 inhibition	-	0.7358	73.58%
CYP2C9 inhibition	-	0.6866	68.66%
CYP2C19 inhibition	-	0.5234	52.34%
CYP2D6 inhibition	-	0.9020	90.20%
CYP1A2 inhibition	+	0.5147	51.47%
CYP2C8 inhibition	+	0.6243	62.43%
CYP inhibitory promiscuity	+	0.5428	54.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7477	74.77%
Carcinogenicity (trinary)	Non-required	0.5382	53.82%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9833	98.33%
Skin irritation	-	0.8050	80.50%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	+	0.5746	57.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6772	67.72%
Micronuclear	+	0.7759	77.59%
Hepatotoxicity	-	0.5281	52.81%
skin sensitisation	-	0.8382	83.82%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5594	55.94%
Acute Oral Toxicity (c)	III	0.5885	58.85%
Estrogen receptor binding	+	0.7793	77.93%
Androgen receptor binding	+	0.7057	70.57%
Thyroid receptor binding	+	0.8070	80.70%
Glucocorticoid receptor binding	+	0.8018	80.18%
Aromatase binding	+	0.7623	76.23%
PPAR gamma	+	0.7197	71.97%
Honey bee toxicity	-	0.8342	83.42%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7310	73.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.75%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.94%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.21%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.05%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.87%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.78%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.65%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.61%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.06%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	85.24%	94.75%
CHEMBL4040	P28482	MAP kinase ERK2	82.61%	83.82%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.59%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162863288
• LOTUS: LTS0129736
• wikiData: Q104202355