9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione

Details

• Internal ID: a644668f-e1ae-4926-9824-fb2ad37e3b05
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
• InChI: InChI=1S/C10H7BrN2O2/c11-6-7-5-4(1-2-12-7)3-13-8(5)10(15)9(6)14/h3,12-13H,1-2H2
• InChI Key: FDGKQWLSJXEOPF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₇BrN₂O₂
• Molecular Weight: 267.08 g/mol
• Exact Mass: 265.96909 g/mol
• Topological Polar Surface Area (TPSA): 62.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6416	64.16%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.9418	94.18%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9330	93.30%
P-glycoprotein inhibitior	-	0.9699	96.99%
P-glycoprotein substrate	-	0.8972	89.72%
CYP3A4 substrate	-	0.5583	55.83%
CYP2C9 substrate	-	0.5966	59.66%
CYP2D6 substrate	-	0.7879	78.79%
CYP3A4 inhibition	+	0.6493	64.93%
CYP2C9 inhibition	+	0.5693	56.93%
CYP2C19 inhibition	+	0.5544	55.44%
CYP2D6 inhibition	-	0.6838	68.38%
CYP1A2 inhibition	+	0.7479	74.79%
CYP2C8 inhibition	-	0.9745	97.45%
CYP inhibitory promiscuity	+	0.8756	87.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5771	57.71%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7665	76.65%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5600	56.00%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8302	83.02%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6585	65.85%
Acute Oral Toxicity (c)	III	0.5589	55.89%
Estrogen receptor binding	-	0.8064	80.64%
Androgen receptor binding	-	0.5107	51.07%
Thyroid receptor binding	-	0.7112	71.12%
Glucocorticoid receptor binding	-	0.6273	62.73%
Aromatase binding	-	0.7160	71.60%
PPAR gamma	-	0.6213	62.13%
Honey bee toxicity	-	0.7294	72.94%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.6037	60.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.04%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.02%	95.56%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	89.26%	81.14%
CHEMBL2581	P07339	Cathepsin D	87.49%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.07%	93.03%
CHEMBL255	P29275	Adenosine A2b receptor	85.63%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.46%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.13%	94.45%
CHEMBL5443	O00311	Cell division cycle 7-related protein kinase	85.09%	96.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.92%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.69%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.42%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.15%	88.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.67%	96.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	80.55%	80.96%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5323533
• LOTUS: LTS0016220
• wikiData: Q104993569