Cribrostatin 4

Details

• Internal ID: 6df4f5bd-db29-4517-b8ae-94736681531a
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
• IUPAC Name: [6-methyl-7-(methylamino)-5,8-dioxoisoquinolin-1-yl]methyl (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1=NC=CC2=C1C(=O)C(=C(C2=O)C)NC
• SMILES (Isomeric): C/C=C(/C)\C(=O)OCC1=NC=CC2=C1C(=O)C(=C(C2=O)C)NC
• InChI: InChI=1S/C17H18N2O4/c1-5-9(2)17(22)23-8-12-13-11(6-7-19-12)15(20)10(3)14(18-4)16(13)21/h5-7,18H,8H2,1-4H3/b9-5-
• InChI Key: BUZBJTWQTFDFES-UITAMQMPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈N₂O₄
• Molecular Weight: 314.34 g/mol
• Exact Mass: 314.12665706 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL497275
• SCHEMBL7669690

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9747	97.47%
Caco-2	+	0.7450	74.50%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7287	72.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9567	95.67%
BSEP inhibitior	-	0.5834	58.34%
P-glycoprotein inhibitior	-	0.7251	72.51%
P-glycoprotein substrate	-	0.6765	67.65%
CYP3A4 substrate	+	0.5991	59.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	+	0.8057	80.57%
CYP2C9 inhibition	+	0.7459	74.59%
CYP2C19 inhibition	+	0.7113	71.13%
CYP2D6 inhibition	-	0.7438	74.38%
CYP1A2 inhibition	+	0.7259	72.59%
CYP2C8 inhibition	+	0.5565	55.65%
CYP inhibitory promiscuity	+	0.9532	95.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8454	84.54%
Carcinogenicity (trinary)	Non-required	0.5998	59.98%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.8201	82.01%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7212	72.12%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.7024	70.24%
skin sensitisation	-	0.8878	88.78%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6644	66.44%
Acute Oral Toxicity (c)	III	0.6669	66.69%
Estrogen receptor binding	+	0.5629	56.29%
Androgen receptor binding	+	0.7090	70.90%
Thyroid receptor binding	+	0.5247	52.47%
Glucocorticoid receptor binding	-	0.4836	48.36%
Aromatase binding	-	0.6176	61.76%
PPAR gamma	-	0.6008	60.08%
Honey bee toxicity	-	0.7984	79.84%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7835	78.35%

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	92.63%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.47%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.31%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.32%	98.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.85%	96.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.44%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.49%	99.23%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	85.28%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.52%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.29%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.72%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.37%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.03%	96.00%
CHEMBL2535	P11166	Glucose transporter	82.17%	98.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.81%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9861633
• LOTUS: LTS0272182
• wikiData: Q104946406