(2S)-2-amino-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

Details

• Internal ID: 59f59537-f70b-4d3a-9d80-523d1798ab0f
• Taxonomy: Nucleosides, nucleotides, and analogues > 5-deoxyribonucleosides
• IUPAC Name: 2-amino-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
• InChI: InChI=1S/C10H13N3O7/c11-4(9(17)18)7-5(15)6(16)8(20-7)13-2-1-3(14)12-10(13)19/h1-2,4-8,15-16H,11H2,(H,17,18)(H,12,14,19)
• InChI Key: OTBZTPBBZITZBP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃N₃O₇
• Molecular Weight: 287.23 g/mol
• Exact Mass: 287.07534976 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: -4.90
• Atomic LogP (AlogP): -3.43
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7599	75.99%
Caco-2	-	0.9816	98.16%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Nucleus	0.4087	40.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9580	95.80%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9884	98.84%
P-glycoprotein inhibitior	-	0.9211	92.11%
P-glycoprotein substrate	-	0.9259	92.59%
CYP3A4 substrate	-	0.5918	59.18%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.8834	88.34%
CYP2C9 inhibition	-	0.9320	93.20%
CYP2C19 inhibition	-	0.8947	89.47%
CYP2D6 inhibition	-	0.8735	87.35%
CYP1A2 inhibition	-	0.9186	91.86%
CYP2C8 inhibition	-	0.9418	94.18%
CYP inhibitory promiscuity	-	0.9871	98.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5899	58.99%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9818	98.18%
Skin irritation	-	0.7993	79.93%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.7815	78.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.8653	86.53%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.7928	79.28%
skin sensitisation	-	0.8873	88.73%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7777	77.77%
Acute Oral Toxicity (c)	III	0.6340	63.40%
Estrogen receptor binding	-	0.7046	70.46%
Androgen receptor binding	+	0.5357	53.57%
Thyroid receptor binding	-	0.7126	71.26%
Glucocorticoid receptor binding	-	0.5234	52.34%
Aromatase binding	-	0.6183	61.83%
PPAR gamma	-	0.5352	53.52%
Honey bee toxicity	-	0.9220	92.20%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.6679	66.79%

Targets

Proven Targets:

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	97.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.13%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	90.46%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.76%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.16%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.77%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.56%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.71%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.27%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	80.36%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13996426
• LOTUS: LTS0025535
• wikiData: Q105199481