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

Details

• Internal ID: 855c2092-c8c9-4873-8adc-336fec366a7d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(4R)-4-carboxy-4-[[(2S)-2-[hydroxy-[2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]butanoyl]amino]pentanedioic acid
• SMILES (Canonical): CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O
• SMILES (Isomeric): C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O
• 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)/t12-,16-,17+,19?,20?,23?/m0/s1
• InChI Key: XXFFZHQKSZLLIT-FCBJMSFKSA-N
• Popularity: 0 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
• Atomic LogP (AlogP): -3.13
• H-Bond Acceptor: 15
• H-Bond Donor: 11
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6457	64.57%
Caco-2	-	0.8730	87.30%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6082	60.82%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	+	0.8630	86.30%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9609	96.09%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6451	64.51%
P-glycoprotein inhibitior	+	0.7303	73.03%
P-glycoprotein substrate	+	0.7187	71.87%
CYP3A4 substrate	+	0.6858	68.58%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.8691	86.91%
CYP3A4 inhibition	-	0.7138	71.38%
CYP2C9 inhibition	-	0.7892	78.92%
CYP2C19 inhibition	-	0.7379	73.79%
CYP2D6 inhibition	-	0.8715	87.15%
CYP1A2 inhibition	-	0.7709	77.09%
CYP2C8 inhibition	+	0.6303	63.03%
CYP inhibitory promiscuity	-	0.7386	73.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5805	58.05%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.9091	90.91%
Skin irritation	-	0.7784	77.84%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4728	47.28%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.8559	85.59%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8194	81.94%
Acute Oral Toxicity (c)	III	0.5682	56.82%
Estrogen receptor binding	+	0.7893	78.93%
Androgen receptor binding	+	0.7031	70.31%
Thyroid receptor binding	+	0.5599	55.99%
Glucocorticoid receptor binding	+	0.6000	60.00%
Aromatase binding	+	0.6993	69.93%
PPAR gamma	+	0.7101	71.01%
Honey bee toxicity	-	0.7132	71.32%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.6885	68.85%

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: 439334
• LOTUS: LTS0041090
• wikiData: Q105343999