11-[(1-methoxy-9H-carbazol-3-yl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole

Details

• Internal ID: 70f832c2-9644-4215-9439-0993bf70383c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 11-[(1-methoxy-9H-carbazol-3-yl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole
• InChI: InChI=1S/C32H28N2O2/c1-19-15-25-22-10-6-8-12-27(22)34(30(25)23-13-14-32(2,3)36-31(19)23)18-20-16-24-21-9-5-7-11-26(21)33-29(24)28(17-20)35-4/h5-17,33H,18H2,1-4H3
• InChI Key: JUGKQFUWRSKZKH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₈N₂O₂
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.215078140 g/mol
• Topological Polar Surface Area (TPSA): 39.20 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 7.98
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9645	96.45%
Caco-2	-	0.6116	61.16%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7787	77.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8309	83.09%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9854	98.54%
P-glycoprotein inhibitior	+	0.9165	91.65%
P-glycoprotein substrate	+	0.6941	69.41%
CYP3A4 substrate	+	0.7114	71.14%
CYP2C9 substrate	+	0.6124	61.24%
CYP2D6 substrate	-	0.7474	74.74%
CYP3A4 inhibition	+	0.6651	66.51%
CYP2C9 inhibition	+	0.5414	54.14%
CYP2C19 inhibition	+	0.6621	66.21%
CYP2D6 inhibition	+	0.6848	68.48%
CYP1A2 inhibition	+	0.8413	84.13%
CYP2C8 inhibition	+	0.8103	81.03%
CYP inhibitory promiscuity	+	0.9351	93.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4118	41.18%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8269	82.69%
Skin irritation	-	0.8325	83.25%
Skin corrosion	-	0.9324	93.24%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9144	91.44%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5733	57.33%
skin sensitisation	-	0.8531	85.31%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8987	89.87%
Acute Oral Toxicity (c)	III	0.6116	61.16%
Estrogen receptor binding	+	0.9182	91.82%
Androgen receptor binding	+	0.7405	74.05%
Thyroid receptor binding	+	0.8183	81.83%
Glucocorticoid receptor binding	+	0.8327	83.27%
Aromatase binding	+	0.5824	58.24%
PPAR gamma	+	0.7183	71.83%
Honey bee toxicity	-	0.7580	75.80%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.6443	64.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.50%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	97.68%	89.44%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	97.38%	85.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.14%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.81%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.32%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	94.94%	98.59%
CHEMBL2581	P07339	Cathepsin D	94.62%	98.95%
CHEMBL4302	P08183	P-glycoprotein 1	94.54%	92.98%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	93.30%	97.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.42%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.10%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.66%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.84%	91.71%
CHEMBL240	Q12809	HERG	90.19%	89.76%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.83%	89.67%
CHEMBL1255126	O15151	Protein Mdm4	88.73%	90.20%
CHEMBL2535	P11166	Glucose transporter	87.38%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.15%	89.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.00%	93.40%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	86.13%	95.39%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.96%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.85%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.96%	92.62%
CHEMBL4208	P20618	Proteasome component C5	83.78%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.73%	99.17%
CHEMBL2047	Q96RI1	Bile acid receptor FXR	80.10%	96.10%

Plants that contains it

• Bergera euchrestifolia

Cross-Links

• PubChem: 14634648
• LOTUS: LTS0007273
• wikiData: Q105135220