3-[2,4,7-trioxo-8-(2,3,4,5-tetrahydroxypentyl)-1H-pteridin-6-yl]propanoic acid

Details

• Internal ID: f4becb40-d99b-43e5-8664-da76e7561586
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives
• IUPAC Name: 3-[2,4,7-trioxo-8-(2,3,4,5-tetrahydroxypentyl)-1H-pteridin-6-yl]propanoic acid
• InChI: InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)
• InChI Key: PTYCEIBBGGLADD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₄O₉
• Molecular Weight: 386.31 g/mol
• Exact Mass: 386.10737816 g/mol
• Topological Polar Surface Area (TPSA): 209.00 Ų
• XlogP: -4.70
• Atomic LogP (AlogP): -4.13
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

• CHEBI:204005
• 3-[2,4,7-trioxo-8-(2,3,4,5-tetrahydroxypentyl)-1H-pteridin-6-yl]propanoic acid
• PD039793

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8677	86.77%
Caco-2	-	0.8791	87.91%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Nucleus	0.5933	59.33%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9268	92.68%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5971	59.71%
P-glycoprotein inhibitior	-	0.8414	84.14%
P-glycoprotein substrate	-	0.6603	66.03%
CYP3A4 substrate	+	0.5285	52.85%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.8659	86.59%
CYP3A4 inhibition	-	0.8172	81.72%
CYP2C9 inhibition	-	0.8287	82.87%
CYP2C19 inhibition	-	0.7060	70.60%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	-	0.5080	50.80%
CYP2C8 inhibition	-	0.8444	84.44%
CYP inhibitory promiscuity	-	0.8494	84.94%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6744	67.44%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9695	96.95%
Skin irritation	-	0.7885	78.85%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7415	74.15%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.7052	70.52%
skin sensitisation	-	0.8819	88.19%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6104	61.04%
Acute Oral Toxicity (c)	III	0.4820	48.20%
Estrogen receptor binding	+	0.5373	53.73%
Androgen receptor binding	-	0.6200	62.00%
Thyroid receptor binding	-	0.6026	60.26%
Glucocorticoid receptor binding	+	0.5504	55.04%
Aromatase binding	+	0.5891	58.91%
PPAR gamma	+	0.5524	55.24%
Honey bee toxicity	-	0.9077	90.77%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.7919	79.19%

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	98.26%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.41%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.40%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.05%	99.23%
CHEMBL1781	P11387	DNA topoisomerase I	90.66%	97.00%
CHEMBL255	P29275	Adenosine A2b receptor	90.18%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.71%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	85.69%	90.20%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	85.29%	91.67%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.27%	86.92%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.10%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.49%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.07%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 4627790
• LOTUS: LTS0008853
• wikiData: Q77382822