16-methoxy-3,12-diazatetracyclo[8.7.0.02,8.011,15]heptadeca-1,5,7,10,12,14,16-heptaene-4,9-dione

Details

• Internal ID: d593b321-6fb8-48b3-a4a1-9efc914b47ab
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: 16-methoxy-3,12-diazatetracyclo[8.7.0.02,8.011,15]heptadeca-1,5,7,10,12,14,16-heptaene-4,9-dione
• InChI: InChI=1S/C16H10N2O3/c1-21-11-7-10-13(15-8(11)5-6-17-15)16(20)9-3-2-4-12(19)18-14(9)10/h2-7H,1H3,(H,18,19)
• InChI Key: DNZLDMYQNDLZSU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀N₂O₃
• Molecular Weight: 278.26 g/mol
• Exact Mass: 278.06914219 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7253	72.53%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7318	73.18%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9217	92.17%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5616	56.16%
P-glycoprotein inhibitior	-	0.7628	76.28%
P-glycoprotein substrate	-	0.6435	64.35%
CYP3A4 substrate	+	0.6003	60.03%
CYP2C9 substrate	-	0.5860	58.60%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.5198	51.98%
CYP2C9 inhibition	+	0.6014	60.14%
CYP2C19 inhibition	-	0.6016	60.16%
CYP2D6 inhibition	-	0.7866	78.66%
CYP1A2 inhibition	+	0.7984	79.84%
CYP2C8 inhibition	-	0.6122	61.22%
CYP inhibitory promiscuity	+	0.6882	68.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7543	75.43%
Carcinogenicity (trinary)	Non-required	0.4826	48.26%
Eye corrosion	-	0.9741	97.41%
Eye irritation	-	0.8107	81.07%
Skin irritation	-	0.8085	80.85%
Skin corrosion	-	0.9455	94.55%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5219	52.19%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6126	61.26%
skin sensitisation	-	0.8576	85.76%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.7282	72.82%
Acute Oral Toxicity (c)	III	0.5649	56.49%
Estrogen receptor binding	+	0.8921	89.21%
Androgen receptor binding	+	0.7844	78.44%
Thyroid receptor binding	+	0.6173	61.73%
Glucocorticoid receptor binding	+	0.8213	82.13%
Aromatase binding	+	0.7943	79.43%
PPAR gamma	+	0.7228	72.28%
Honey bee toxicity	-	0.7341	73.41%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8268	82.68%

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	98.35%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.39%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.20%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.47%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	85.70%	98.59%
CHEMBL1255126	O15151	Protein Mdm4	85.24%	90.20%
CHEMBL1937	Q92769	Histone deacetylase 2	84.60%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.40%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.55%	91.11%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	82.22%	85.49%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.09%	92.88%
CHEMBL4208	P20618	Proteasome component C5	80.97%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24896936
• LOTUS: LTS0266950
• wikiData: Q104985859