(2S)-2-amino-4-[6-(3-methylbut-2-enylamino)purin-3-yl]butanoic acid

Details

• Internal ID: 363e8471-ff5a-4145-bef2-bb0d1856a065
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines > 6-alkylaminopurines
• IUPAC Name: (2S)-2-amino-4-[6-(3-methylbut-2-enylamino)purin-3-yl]butanoic acid
• InChI: InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1
• InChI Key: KGVAAXZLUAKZEO-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀N₆O₂
• Molecular Weight: 304.35 g/mol
• Exact Mass: 304.16477390 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9806	98.06%
Caco-2	+	0.5076	50.76%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Nucleus	0.4084	40.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9511	95.11%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6487	64.87%
P-glycoprotein inhibitior	-	0.8595	85.95%
P-glycoprotein substrate	-	0.7347	73.47%
CYP3A4 substrate	-	0.5061	50.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8445	84.45%
CYP3A4 inhibition	-	0.9413	94.13%
CYP2C9 inhibition	-	0.7989	79.89%
CYP2C19 inhibition	-	0.9016	90.16%
CYP2D6 inhibition	-	0.8501	85.01%
CYP1A2 inhibition	-	0.7041	70.41%
CYP2C8 inhibition	-	0.9335	93.35%
CYP inhibitory promiscuity	-	0.9119	91.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6205	62.05%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9823	98.23%
Skin irritation	-	0.7364	73.64%
Skin corrosion	-	0.9040	90.40%
Ames mutagenesis	-	0.5937	59.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6252	62.52%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6821	68.21%
skin sensitisation	-	0.8496	84.96%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.7782	77.82%
Acute Oral Toxicity (c)	III	0.5753	57.53%
Estrogen receptor binding	+	0.6806	68.06%
Androgen receptor binding	+	0.6351	63.51%
Thyroid receptor binding	+	0.6448	64.48%
Glucocorticoid receptor binding	-	0.4815	48.15%
Aromatase binding	+	0.5472	54.72%
PPAR gamma	+	0.6446	64.46%
Honey bee toxicity	-	0.9306	93.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.4811	48.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.22%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	95.31%	92.29%
CHEMBL3401	O75469	Pregnane X receptor	92.30%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.73%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.22%	97.21%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.94%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.21%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.31%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.22%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.53%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.07%	96.90%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.01%	91.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 439578
• LOTUS: LTS0055202
• wikiData: Q73403431