(3R)-7,7-dimethyl-8-(3-methylbut-2-enoyl)-3-prop-1-en-2-yl-3,6-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one

Details

• Internal ID: 6adc59bd-7499-4ba9-9328-2229db0879e3
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines
• IUPAC Name: (3R)-7,7-dimethyl-8-(3-methylbut-2-enoyl)-3-prop-1-en-2-yl-3,6-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one
• SMILES (Canonical): CC(=CC(=O)N1C2=NCC(N2C(=O)CC1(C)C)C(=C)C)C
• SMILES (Isomeric): CC(=CC(=O)N1C2=NC[C@H](N2C(=O)CC1(C)C)C(=C)C)C
• InChI: InChI=1S/C16H23N3O2/c1-10(2)7-13(20)19-15-17-9-12(11(3)4)18(15)14(21)8-16(19,5)6/h7,12H,3,8-9H2,1-2,4-6H3/t12-/m0/s1
• InChI Key: VIKKXPAKXCIVPE-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃N₃O₂
• Molecular Weight: 289.37 g/mol
• Exact Mass: 289.17902698 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.8387	83.87%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6243	62.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9388	93.88%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6348	63.48%
P-glycoprotein inhibitior	-	0.8394	83.94%
P-glycoprotein substrate	-	0.7458	74.58%
CYP3A4 substrate	+	0.6099	60.99%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.8721	87.21%
CYP3A4 inhibition	-	0.8814	88.14%
CYP2C9 inhibition	-	0.6123	61.23%
CYP2C19 inhibition	-	0.6562	65.62%
CYP2D6 inhibition	-	0.8919	89.19%
CYP1A2 inhibition	-	0.7195	71.95%
CYP2C8 inhibition	-	0.9241	92.41%
CYP inhibitory promiscuity	-	0.9319	93.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6041	60.41%
Eye corrosion	-	0.9728	97.28%
Eye irritation	-	0.7618	76.18%
Skin irritation	-	0.7409	74.09%
Skin corrosion	-	0.8798	87.98%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4801	48.01%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.8020	80.20%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7968	79.68%
Acute Oral Toxicity (c)	III	0.5453	54.53%
Estrogen receptor binding	-	0.7368	73.68%
Androgen receptor binding	+	0.6343	63.43%
Thyroid receptor binding	+	0.6547	65.47%
Glucocorticoid receptor binding	-	0.5470	54.70%
Aromatase binding	-	0.6332	63.32%
PPAR gamma	-	0.6720	67.20%
Honey bee toxicity	-	0.7717	77.17%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8900	89.00%

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	97.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.06%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	89.32%	94.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.06%	97.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.70%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.53%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.14%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.76%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.51%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.32%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	83.27%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.87%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.26%	94.45%

Plants that contains it

• Alchornea rugosa

Cross-Links

• PubChem: 162847436
• LOTUS: LTS0239193
• wikiData: Q105286866