1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione

Details

• Internal ID: ea216774-6e83-40e2-85de-6f220d8e7ae9
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Xanthines
• IUPAC Name: 1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES (Canonical): C1=C2C(=NC(=O)NC2=O)NN1
• SMILES (Isomeric): C1=C2C(=NC(=O)NC2=O)NN1
• InChI: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
• InChI Key: HXNFUBHNUDHIGC-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₄N₄O₂
• Molecular Weight: 152.11 g/mol
• Exact Mass: 152.03342538 g/mol
• Topological Polar Surface Area (TPSA): 82.60 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -1.11
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	-	0.9364	93.64%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6945	69.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9683	96.83%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9394	93.94%
P-glycoprotein inhibitior	-	0.9882	98.82%
P-glycoprotein substrate	-	0.9397	93.97%
CYP3A4 substrate	-	0.6981	69.81%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.9142	91.42%
CYP2C9 inhibition	-	0.9289	92.89%
CYP2C19 inhibition	-	0.9251	92.51%
CYP2D6 inhibition	-	0.9104	91.04%
CYP1A2 inhibition	-	0.8123	81.23%
CYP2C8 inhibition	-	0.9820	98.20%
CYP inhibitory promiscuity	-	0.9919	99.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6434	64.34%
Eye corrosion	-	0.9817	98.17%
Eye irritation	+	0.7348	73.48%
Skin irritation	-	0.8353	83.53%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7187	71.87%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6679	66.79%
skin sensitisation	-	0.9010	90.10%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.7841	78.41%
Acute Oral Toxicity (c)	III	0.6570	65.70%
Estrogen receptor binding	-	0.9214	92.14%
Androgen receptor binding	-	0.8907	89.07%
Thyroid receptor binding	-	0.6479	64.79%
Glucocorticoid receptor binding	-	0.8776	87.76%
Aromatase binding	-	0.5870	58.70%
PPAR gamma	-	0.7570	75.70%
Honey bee toxicity	-	0.8329	83.29%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.8490	84.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	96.34%	95.72%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.93%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	91.66%	94.75%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	90.79%	88.84%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.55%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.08%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.06%	89.34%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.98%	96.67%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.31%	86.92%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	82.28%	93.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.16%	93.03%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	80.62%	99.23%
CHEMBL2535	P11166	Glucose transporter	80.32%	98.75%
CHEMBL2581	P07339	Cathepsin D	80.03%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 4644
• LOTUS: LTS0088294
• wikiData: Q410588