3,3'-[Oxybis(Methylene)]Bis(9-Methoxy-9H-Carbazole)

Details

• Internal ID: 5e74622b-0d1c-4241-bc5d-9d6ac9ccb073
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 9-methoxy-3-[(9-methoxycarbazol-3-yl)methoxymethyl]carbazole
• SMILES (Canonical): CON1C2=C(C=C(C=C2)COCC3=CC4=C(C=C3)N(C5=CC=CC=C54)OC)C6=CC=CC=C61
• SMILES (Isomeric): CON1C2=C(C=C(C=C2)COCC3=CC4=C(C=C3)N(C5=CC=CC=C54)OC)C6=CC=CC=C61
• InChI: InChI=1S/C28H24N2O3/c1-31-29-25-9-5-3-7-21(25)23-15-19(11-13-27(23)29)17-33-18-20-12-14-28-24(16-20)22-8-4-6-10-26(22)30(28)32-2/h3-16H,17-18H2,1-2H3
• InChI Key: JLGCQABQKBSNCS-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄N₂O₃
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.17869263 g/mol
• Topological Polar Surface Area (TPSA): 37.60 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.74
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• CHEMBL3633088
• CHEBI:188902
• 9-methoxy-3-[(9-methoxycarbazol-3-yl)methoxymethyl]carbazole

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	-	0.5266	52.66%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7611	76.11%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9857	98.57%
P-glycoprotein inhibitior	+	0.9321	93.21%
P-glycoprotein substrate	-	0.7312	73.12%
CYP3A4 substrate	+	0.5137	51.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7208	72.08%
CYP3A4 inhibition	-	0.6478	64.78%
CYP2C9 inhibition	-	0.6994	69.94%
CYP2C19 inhibition	-	0.6020	60.20%
CYP2D6 inhibition	-	0.8464	84.64%
CYP1A2 inhibition	+	0.7480	74.80%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6690	66.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8608	86.08%
Carcinogenicity (trinary)	Non-required	0.3938	39.38%
Eye corrosion	-	0.9775	97.75%
Eye irritation	-	0.8317	83.17%
Skin irritation	-	0.7949	79.49%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9592	95.92%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5660	56.60%
skin sensitisation	-	0.8452	84.52%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8062	80.62%
Acute Oral Toxicity (c)	III	0.6424	64.24%
Estrogen receptor binding	+	0.7707	77.07%
Androgen receptor binding	+	0.8176	81.76%
Thyroid receptor binding	+	0.6754	67.54%
Glucocorticoid receptor binding	+	0.8221	82.21%
Aromatase binding	+	0.5497	54.97%
PPAR gamma	+	0.6850	68.50%
Honey bee toxicity	-	0.6329	63.29%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.7550	75.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.23%	98.95%
CHEMBL240	Q12809	HERG	95.58%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	91.45%	92.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.73%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.71%	91.11%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.03%	89.44%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.87%	85.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.08%	93.99%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.81%	96.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.16%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.07%	99.17%
CHEMBL2535	P11166	Glucose transporter	80.82%	98.75%

Plants that contains it

• Murraya koenigii

Cross-Links

• PubChem: 11517735
• LOTUS: LTS0247553
• wikiData: Q105130698