2-[[2-Amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

Details

• Internal ID: c68e777e-2a46-4903-b78b-63e8f947ae29
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
• InChI: InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)
• InChI Key: WWJFFVUVFNBJTN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₅N₅O₁₀
• Molecular Weight: 495.40 g/mol
• Exact Mass: 495.16014201 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -5.60

Synonyms

• NSC601906
• NSC-601906
• 59456-70-1
• CHEMBL1977050
• DTXSID90866758
• HMS3371D07
• SB18954
• 2-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
• NCI60_004542
• FT-0630712
• [2-Amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido][5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	39.8 nM	Potency	via Super-PRED
CHEMBL1293232	Q16637	Survival motor neuron protein	707.9 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.66%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.49%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.09%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	96.00%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.00%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.80%	93.10%
CHEMBL220	P22303	Acetylcholinesterase	92.04%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.47%	90.71%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.84%	92.29%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.95%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.88%	99.17%
CHEMBL2535	P11166	Glucose transporter	87.86%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.89%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.53%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.02%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.83%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.30%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.53%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.72%	95.89%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	80.75%	100.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.62%	95.56%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	80.53%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 353481
• LOTUS: LTS0193809
• wikiData: Q105314076