6-[[(E,2R)-5-hydroxy-4-methylpent-3-en-2-yl]amino]-3,7-dihydropurin-2-one

Details

• Internal ID: 7d86a432-cb4a-49d2-bad2-c240176e345e
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines > 6-alkylaminopurines
• IUPAC Name: 6-[[(E,2R)-5-hydroxy-4-methylpent-3-en-2-yl]amino]-3,7-dihydropurin-2-one
• InChI: InChI=1S/C11H15N5O2/c1-6(4-17)3-7(2)14-10-8-9(13-5-12-8)15-11(18)16-10/h3,5,7,17H,4H2,1-2H3,(H3,12,13,14,15,16,18)/b6-3+/t7-/m1/s1
• InChI Key: RFVXRLWAWHTENF-XUTFHDRNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅N₅O₂
• Molecular Weight: 249.27 g/mol
• Exact Mass: 249.12257474 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	-	0.6500	65.00%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.3825	38.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9148	91.48%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7856	78.56%
P-glycoprotein inhibitior	-	0.9697	96.97%
P-glycoprotein substrate	-	0.6526	65.26%
CYP3A4 substrate	+	0.5069	50.69%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.8606	86.06%
CYP3A4 inhibition	-	0.8329	83.29%
CYP2C9 inhibition	-	0.7534	75.34%
CYP2C19 inhibition	-	0.7461	74.61%
CYP2D6 inhibition	-	0.8372	83.72%
CYP1A2 inhibition	-	0.6104	61.04%
CYP2C8 inhibition	-	0.8560	85.60%
CYP inhibitory promiscuity	-	0.8642	86.42%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5706	57.06%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9070	90.70%
Skin irritation	-	0.7888	78.88%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.5137	51.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7029	70.29%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6723	67.23%
skin sensitisation	-	0.8555	85.55%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5885	58.85%
Acute Oral Toxicity (c)	III	0.6183	61.83%
Estrogen receptor binding	-	0.6403	64.03%
Androgen receptor binding	+	0.5729	57.29%
Thyroid receptor binding	+	0.5471	54.71%
Glucocorticoid receptor binding	+	0.6465	64.65%
Aromatase binding	+	0.7977	79.77%
PPAR gamma	-	0.5992	59.92%
Honey bee toxicity	-	0.9263	92.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.7607	76.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.03%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	93.49%	94.75%
CHEMBL2535	P11166	Glucose transporter	90.62%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.33%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.35%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.11%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.41%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.77%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.56%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.68%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	83.05%	98.59%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.93%	94.00%
CHEMBL4208	P20618	Proteasome component C5	81.45%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101919053
• LOTUS: LTS0172693
• wikiData: Q105235662