Cribrostatin 2

Details

• Internal ID: 175f3a6e-3da5-4daf-b2f0-28629ded7389
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
• IUPAC Name: 7-ethoxy-2,6-dimethylisoquinoline-3,5,8-trione
• SMILES (Canonical): CCOC1=C(C(=O)C2=CC(=O)N(C=C2C1=O)C)C
• SMILES (Isomeric): CCOC1=C(C(=O)C2=CC(=O)N(C=C2C1=O)C)C
• InChI: InChI=1S/C13H13NO4/c1-4-18-13-7(2)11(16)8-5-10(15)14(3)6-9(8)12(13)17/h5-6H,4H2,1-3H3
• InChI Key: BUJWDBKNRAIPLZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₃NO₄
• Molecular Weight: 247.25 g/mol
• Exact Mass: 247.08445790 g/mol
• Topological Polar Surface Area (TPSA): 63.70 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL494048

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9734	97.34%
Caco-2	+	0.8819	88.19%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Mitochondria	0.4719	47.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9459	94.59%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7446	74.46%
P-glycoprotein inhibitior	-	0.9282	92.82%
P-glycoprotein substrate	-	0.9013	90.13%
CYP3A4 substrate	+	0.5096	50.96%
CYP2C9 substrate	+	0.6020	60.20%
CYP2D6 substrate	-	0.8903	89.03%
CYP3A4 inhibition	-	0.7105	71.05%
CYP2C9 inhibition	+	0.5662	56.62%
CYP2C19 inhibition	+	0.5818	58.18%
CYP2D6 inhibition	-	0.8931	89.31%
CYP1A2 inhibition	+	0.6861	68.61%
CYP2C8 inhibition	-	0.9362	93.62%
CYP inhibitory promiscuity	+	0.8068	80.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5320	53.20%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.6997	69.97%
Skin irritation	-	0.8302	83.02%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6370	63.70%
Micronuclear	+	0.6659	66.59%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8728	87.28%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6644	66.44%
Acute Oral Toxicity (c)	III	0.6267	62.67%
Estrogen receptor binding	+	0.5820	58.20%
Androgen receptor binding	+	0.6189	61.89%
Thyroid receptor binding	-	0.6436	64.36%
Glucocorticoid receptor binding	-	0.6978	69.78%
Aromatase binding	-	0.6371	63.71%
PPAR gamma	-	0.7908	79.08%
Honey bee toxicity	-	0.8705	87.05%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7984	79.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.63%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.05%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.33%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.11%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.73%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.96%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.15%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.80%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.66%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.00%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9825044
• LOTUS: LTS0155587
• wikiData: Q104946144