Methyl 10-hydroxy-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate

Details

• Internal ID: c3cbf705-45d7-4c46-bfa7-cf734260e843
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: methyl 10-hydroxy-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
• InChI: InChI=1S/C21H24N2O3/c1-13-18-8-5-10-23-11-9-19(16(18)23)14-6-3-4-7-15(14)22-21(13,19)20(25,12-18)17(24)26-2/h3-8,13,16,22,25H,9-12H2,1-2H3
• InChI Key: ZFBZSNQGSWDINT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄N₂O₃
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.17869263 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8953	89.53%
Caco-2	+	0.5610	56.10%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6284	62.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.8409	84.09%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7058	70.58%
P-glycoprotein inhibitior	-	0.8255	82.55%
P-glycoprotein substrate	+	0.6476	64.76%
CYP3A4 substrate	+	0.6417	64.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6625	66.25%
CYP3A4 inhibition	-	0.9265	92.65%
CYP2C9 inhibition	-	0.9060	90.60%
CYP2C19 inhibition	-	0.8699	86.99%
CYP2D6 inhibition	-	0.5803	58.03%
CYP1A2 inhibition	-	0.8667	86.67%
CYP2C8 inhibition	-	0.7437	74.37%
CYP inhibitory promiscuity	-	0.9748	97.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5947	59.47%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9976	99.76%
Skin irritation	-	0.7641	76.41%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.5470	54.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6664	66.64%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5241	52.41%
skin sensitisation	-	0.8292	82.92%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6376	63.76%
Acute Oral Toxicity (c)	III	0.5424	54.24%
Estrogen receptor binding	+	0.5353	53.53%
Androgen receptor binding	+	0.7818	78.18%
Thyroid receptor binding	+	0.5802	58.02%
Glucocorticoid receptor binding	+	0.7067	70.67%
Aromatase binding	+	0.5906	59.06%
PPAR gamma	+	0.5426	54.26%
Honey bee toxicity	-	0.9043	90.43%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7698	76.98%

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	98.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.48%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.40%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL5028	O14672	ADAM10	89.19%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.15%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.63%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.61%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162849300
• LOTUS: LTS0051071
• wikiData: Q105373990