2-[[4-carboxy-4-[2-[hydroxy-[2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoylamino]butanoyl]amino]pentanedioic acid

Details

• Internal ID: e198986b-1661-42fb-98b7-029e0616b61d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[[4-carboxy-4-[2-[hydroxy-[2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoylamino]butanoyl]amino]pentanedioic acid
• InChI: InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)
• InChI Key: XXFFZHQKSZLLIT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆N₅O₁₈P
• Molecular Weight: 773.60 g/mol
• Exact Mass: 773.17929631 g/mol
• Topological Polar Surface Area (TPSA): 365.00 Ų
• XlogP: -5.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.88%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.10%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	94.69%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.50%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.87%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.72%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.57%	96.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	91.95%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.64%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.26%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	90.55%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	88.73%	90.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.36%	99.15%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.87%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.85%	95.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.25%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.41%	97.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.69%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.01%	93.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.95%	92.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.79%	93.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.71%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.61%	99.23%
CHEMBL1255126	O15151	Protein Mdm4	82.20%	90.20%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.89%	93.10%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	80.92%	82.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 969
• LOTUS: LTS0206152
• wikiData: Q77368488