Oidioperazine D

Details

• Internal ID: 53d0055d-f117-4356-965e-26aca13acb86
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 6-(1H-indol-3-ylmethyl)-1,6-dimethoxy-3-methylidenepiperazine-2,5-dione
• InChI: InChI=1S/C16H17N3O4/c1-10-14(20)19(23-3)16(22-2,15(21)18-10)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9,17H,1,8H2,2-3H3,(H,18,21)
• InChI Key: UQCXEUIWGXWMRT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇N₃O₄
• Molecular Weight: 315.32 g/mol
• Exact Mass: 315.12190603 g/mol
• Topological Polar Surface Area (TPSA): 83.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL2047548

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9182	91.82%
Caco-2	+	0.5823	58.23%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.4286	42.86%
OATP2B1 inhibitior	-	0.7151	71.51%
OATP1B1 inhibitior	+	0.9166	91.66%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6910	69.10%
P-glycoprotein inhibitior	-	0.8752	87.52%
P-glycoprotein substrate	-	0.7699	76.99%
CYP3A4 substrate	+	0.6297	62.97%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8350	83.50%
CYP3A4 inhibition	+	0.5466	54.66%
CYP2C9 inhibition	-	0.7051	70.51%
CYP2C19 inhibition	-	0.6471	64.71%
CYP2D6 inhibition	-	0.8739	87.39%
CYP1A2 inhibition	-	0.7744	77.44%
CYP2C8 inhibition	-	0.5944	59.44%
CYP inhibitory promiscuity	+	0.7154	71.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4705	47.05%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9826	98.26%
Skin irritation	-	0.7761	77.61%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5180	51.80%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8603	86.03%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5614	56.14%
Acute Oral Toxicity (c)	III	0.5544	55.44%
Estrogen receptor binding	-	0.5073	50.73%
Androgen receptor binding	-	0.4900	49.00%
Thyroid receptor binding	+	0.5455	54.55%
Glucocorticoid receptor binding	-	0.4768	47.68%
Aromatase binding	-	0.5432	54.32%
PPAR gamma	+	0.6665	66.65%
Honey bee toxicity	-	0.7648	76.48%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8986	89.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.46%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.39%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.80%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.47%	94.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.63%	88.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.45%	85.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.46%	92.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.14%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.03%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.21%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.05%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 59051753
• LOTUS: LTS0063032
• wikiData: Q77492197