3-Amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one

Details

• Internal ID: 5baf6f57-899d-43b3-a545-98ecf0c710e7
• Taxonomy: Organoheterocyclic compounds > Imidazopyridines
• IUPAC Name: 3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one
• SMILES (Canonical): C1CC2(C3(N=C(N2)N)N(C1)C(=O)C4=CC(=C(N34)Br)Br)O
• SMILES (Isomeric): C1CC2(C3(N=C(N2)N)N(C1)C(=O)C4=CC(=C(N34)Br)Br)O
• InChI: InChI=1S/C11H11Br2N5O2/c12-5-4-6-8(19)17-3-1-2-10(20)11(17,16-9(14)15-10)18(6)7(5)13/h4,20H,1-3H2,(H3,14,15,16)
• InChI Key: LERJEFMIFQBNIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁Br₂N₅O₂
• Molecular Weight: 405.05 g/mol
• Exact Mass: 404.92590 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.48
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	-	0.6216	62.16%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4603	46.03%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9399	93.99%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9045	90.45%
P-glycoprotein inhibitior	-	0.9183	91.83%
P-glycoprotein substrate	-	0.6890	68.90%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8302	83.02%
CYP3A4 inhibition	-	0.8931	89.31%
CYP2C9 inhibition	-	0.7809	78.09%
CYP2C19 inhibition	-	0.7615	76.15%
CYP2D6 inhibition	-	0.7956	79.56%
CYP1A2 inhibition	-	0.6677	66.77%
CYP2C8 inhibition	-	0.8902	89.02%
CYP inhibitory promiscuity	-	0.9044	90.44%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8822	88.22%
Carcinogenicity (trinary)	Non-required	0.6009	60.09%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9512	95.12%
Skin irritation	-	0.7638	76.38%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5652	56.52%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5940	59.40%
skin sensitisation	-	0.8334	83.34%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8231	82.31%
Acute Oral Toxicity (c)	III	0.4894	48.94%
Estrogen receptor binding	+	0.6572	65.72%
Androgen receptor binding	+	0.6479	64.79%
Thyroid receptor binding	+	0.5816	58.16%
Glucocorticoid receptor binding	+	0.8462	84.62%
Aromatase binding	+	0.7403	74.03%
PPAR gamma	+	0.6642	66.42%
Honey bee toxicity	-	0.9020	90.20%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.8853	88.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL284	P27487	Dipeptidyl peptidase IV	95.20%	95.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.03%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.41%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.18%	93.40%
CHEMBL325	Q13547	Histone deacetylase 1	94.16%	95.92%
CHEMBL4040	P28482	MAP kinase ERK2	90.04%	83.82%
CHEMBL4208	P20618	Proteasome component C5	90.01%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.98%	93.99%
CHEMBL1937	Q92769	Histone deacetylase 2	89.62%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.70%	88.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.24%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.32%	94.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.93%	90.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.64%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.46%	86.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.03%	90.24%
CHEMBL2581	P07339	Cathepsin D	83.85%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.78%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.37%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.30%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.96%	85.14%
CHEMBL3384	Q16512	Protein kinase N1	81.82%	80.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.68%	99.23%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.28%	98.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14351174
• LOTUS: LTS0215867
• wikiData: Q104401638