Chrysopiperazine A

Details

• Internal ID: 97e946b8-27ac-46b7-81f7-7361675ea1e5
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones
• IUPAC Name: (4R,7R)-4-[(2S)-butan-2-yl]-4,12-dimethoxy-7-propan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
• InChI: InChI=1S/C20H27N3O5/c1-7-12(4)20(27-6)19-21-17-14(10-13(26-5)8-9-28-17)18(25)23(19)15(11(2)3)16(24)22-20/h8-12,15H,7H2,1-6H3,(H,22,24)/t12-,15+,20+/m0/s1
• InChI Key: QAGOKKIRIONYAD-PGICJIBASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₇N₃O₅
• Molecular Weight: 389.40 g/mol
• Exact Mass: 389.19507097 g/mol
• Topological Polar Surface Area (TPSA): 89.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	+	0.5520	55.20%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.3760	37.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8564	85.64%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7763	77.63%
P-glycoprotein inhibitior	+	0.6109	61.09%
P-glycoprotein substrate	+	0.5626	56.26%
CYP3A4 substrate	+	0.6324	63.24%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.5269	52.69%
CYP2C9 inhibition	-	0.5292	52.92%
CYP2C19 inhibition	-	0.5154	51.54%
CYP2D6 inhibition	-	0.8804	88.04%
CYP1A2 inhibition	+	0.7107	71.07%
CYP2C8 inhibition	+	0.5352	53.52%
CYP inhibitory promiscuity	+	0.5984	59.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6101	61.01%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9515	95.15%
Skin irritation	-	0.8041	80.41%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.5179	51.79%
Human Ether-a-go-go-Related Gene inhibition	-	0.4202	42.02%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.8713	87.13%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.5783	57.83%
Acute Oral Toxicity (c)	III	0.5189	51.89%
Estrogen receptor binding	+	0.7054	70.54%
Androgen receptor binding	+	0.6297	62.97%
Thyroid receptor binding	+	0.7184	71.84%
Glucocorticoid receptor binding	+	0.7828	78.28%
Aromatase binding	+	0.6422	64.22%
PPAR gamma	+	0.5468	54.68%
Honey bee toxicity	-	0.8453	84.53%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8786	87.86%

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	96.47%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.21%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.37%	94.00%
CHEMBL230	P35354	Cyclooxygenase-2	93.59%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.18%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.61%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	91.38%	98.59%
CHEMBL4072	P07858	Cathepsin B	90.96%	93.67%
CHEMBL1937	Q92769	Histone deacetylase 2	88.17%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.21%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.79%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.10%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.41%	97.09%
CHEMBL2443	P49862	Kallikrein 7	80.91%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.29%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682960
• LOTUS: LTS0232118
• wikiData: Q105217384