(2E)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole

Details

• Internal ID: 3a9d8d73-7a10-4617-9215-e3aaa9bca533
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins
• IUPAC Name: (2E)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
• InChI: InChI=1S/C19H18N4O2/c1-24-18-10-14(12-5-3-7-20-12)22-16(18)9-17-19(25-2)11-15(23-17)13-6-4-8-21-13/h3-11,20-22H,1-2H3/b17-9+
• InChI Key: QEVDCWRFEOZGOP-RQZCQDPDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈N₄O₂
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.14297583 g/mol
• Topological Polar Surface Area (TPSA): 78.20 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• CHEMBL1091177

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.7291	72.91%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7283	72.83%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9093	90.93%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9512	95.12%
P-glycoprotein inhibitior	+	0.6984	69.84%
P-glycoprotein substrate	-	0.7061	70.61%
CYP3A4 substrate	+	0.5204	52.04%
CYP2C9 substrate	-	0.5986	59.86%
CYP2D6 substrate	-	0.7983	79.83%
CYP3A4 inhibition	-	0.7648	76.48%
CYP2C9 inhibition	-	0.7126	71.26%
CYP2C19 inhibition	-	0.5347	53.47%
CYP2D6 inhibition	-	0.8158	81.58%
CYP1A2 inhibition	+	0.7918	79.18%
CYP2C8 inhibition	+	0.7489	74.89%
CYP inhibitory promiscuity	+	0.8594	85.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4757	47.57%
Eye corrosion	-	0.9833	98.33%
Eye irritation	+	0.5988	59.88%
Skin irritation	-	0.8120	81.20%
Skin corrosion	-	0.8919	89.19%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7119	71.19%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8312	83.12%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6226	62.26%
Acute Oral Toxicity (c)	III	0.5641	56.41%
Estrogen receptor binding	+	0.9630	96.30%
Androgen receptor binding	+	0.6558	65.58%
Thyroid receptor binding	+	0.8830	88.30%
Glucocorticoid receptor binding	+	0.8600	86.00%
Aromatase binding	+	0.8260	82.60%
PPAR gamma	+	0.6398	63.98%
Honey bee toxicity	-	0.8735	87.35%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.3868	38.68%

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	93.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.44%	91.11%
CHEMBL2535	P11166	Glucose transporter	91.96%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.63%	85.30%
CHEMBL2581	P07339	Cathepsin D	88.27%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.23%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.06%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.53%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	85.20%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.89%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.75%	92.94%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.51%	85.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135762094
• LOTUS: LTS0193022
• wikiData: Q105219400