10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one

Details

• Internal ID: a2e1256b-a7e6-4ead-a402-3ae3a9200a3d
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
• SMILES (Canonical): C1CN=C2C3=C(C(=O)C(=C2Br)N)NC=C31
• SMILES (Isomeric): C1CN=C2C3=C(C(=O)C(=C2Br)N)NC=C31
• InChI: InChI=1S/C10H8BrN3O/c11-6-7(12)10(15)9-5-4(3-14-9)1-2-13-8(5)6/h3,14H,1-2,12H2
• InChI Key: GVEOMNJXMUCGMT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈BrN₃O
• Molecular Weight: 266.09 g/mol
• Exact Mass: 264.98507 g/mol
• Topological Polar Surface Area (TPSA): 71.20 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.12
• 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	+	0.9844	98.44%
Caco-2	-	0.5860	58.60%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4022	40.22%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.9432	94.32%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.7537	75.37%
P-glycoprotein inhibitior	-	0.9720	97.20%
P-glycoprotein substrate	-	0.8414	84.14%
CYP3A4 substrate	-	0.5381	53.81%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8001	80.01%
CYP3A4 inhibition	+	0.6841	68.41%
CYP2C9 inhibition	-	0.6150	61.50%
CYP2C19 inhibition	-	0.5870	58.70%
CYP2D6 inhibition	-	0.6971	69.71%
CYP1A2 inhibition	+	0.7832	78.32%
CYP2C8 inhibition	-	0.9478	94.78%
CYP inhibitory promiscuity	+	0.8590	85.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6058	60.58%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.8192	81.92%
Skin irritation	-	0.7540	75.40%
Skin corrosion	-	0.9155	91.55%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6820	68.20%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8139	81.39%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6420	64.20%
Acute Oral Toxicity (c)	III	0.5243	52.43%
Estrogen receptor binding	+	0.5613	56.13%
Androgen receptor binding	-	0.5816	58.16%
Thyroid receptor binding	-	0.5563	55.63%
Glucocorticoid receptor binding	+	0.7300	73.00%
Aromatase binding	+	0.5389	53.89%
PPAR gamma	+	0.6245	62.45%
Honey bee toxicity	-	0.7449	74.49%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.4539	45.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.15%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.68%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.88%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.78%	93.40%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.53%	85.30%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.42%	80.96%
CHEMBL3384	Q16512	Protein kinase N1	83.87%	80.71%
CHEMBL2581	P07339	Cathepsin D	82.55%	98.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.50%	96.67%
CHEMBL5443	O00311	Cell division cycle 7-related protein kinase	82.27%	96.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.25%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10468078
• LOTUS: LTS0113790
• wikiData: Q105021090