N-[1-(4,5-dihydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-3-methylbut-2-enamide

Details

• Internal ID: aafa625b-de8a-45b5-bf26-25d8a52be289
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > N-arylamides
• IUPAC Name: N-[1-(4,5-dihydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-3-methylbut-2-enamide
• InChI: InChI=1S/C15H21N3O5/c1-8(2)6-12(20)16-11-4-5-18(15(22)17-11)13-7-10(19)14(21)9(3)23-13/h4-6,9-10,13-14,19,21H,7H2,1-3H3,(H,16,17,20,22)
• InChI Key: TYKNEQGBFJLSFS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁N₃O₅
• Molecular Weight: 323.34 g/mol
• Exact Mass: 323.14812078 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.18
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9648	96.48%
Caco-2	-	0.7852	78.52%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4928	49.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9254	92.54%
OCT2 inhibitior	-	0.9316	93.16%
BSEP inhibitior	-	0.9421	94.21%
P-glycoprotein inhibitior	-	0.9042	90.42%
P-glycoprotein substrate	-	0.7427	74.27%
CYP3A4 substrate	+	0.5560	55.60%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8759	87.59%
CYP3A4 inhibition	-	0.8763	87.63%
CYP2C9 inhibition	-	0.6363	63.63%
CYP2C19 inhibition	-	0.7093	70.93%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	-	0.8160	81.60%
CYP2C8 inhibition	-	0.8461	84.61%
CYP inhibitory promiscuity	-	0.9392	93.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.5329	53.29%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.9918	99.18%
Skin irritation	-	0.7800	78.00%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7648	76.48%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.7055	70.55%
skin sensitisation	-	0.8674	86.74%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6756	67.56%
Estrogen receptor binding	+	0.8092	80.92%
Androgen receptor binding	+	0.8245	82.45%
Thyroid receptor binding	+	0.7014	70.14%
Glucocorticoid receptor binding	+	0.6900	69.00%
Aromatase binding	+	0.7774	77.74%
PPAR gamma	+	0.5464	54.64%
Honey bee toxicity	-	0.9319	93.19%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7858	78.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.32%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.65%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.36%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.00%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.53%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.96%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.18%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	86.10%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.53%	94.00%
CHEMBL2581	P07339	Cathepsin D	83.81%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.72%	94.45%
CHEMBL1859	O95180	Voltage-gated T-type calcium channel alpha-1H subunit	82.27%	98.57%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.49%	96.39%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.34%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814100
• LOTUS: LTS0122087
• wikiData: Q104197949