4-[2-(5-bromo-2-oxoindol-3-yl)hydrazinyl]benzenesulfonamide

Details

• Internal ID: 044a5a8b-437c-43db-93dc-dbf6d76d3bab
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzenesulfonamides
• IUPAC Name: 4-[2-(5-bromo-2-oxoindol-3-yl)hydrazinyl]benzenesulfonamide
• SMILES (Canonical): C1=CC(=CC=C1NNC2=C3C=C(C=CC3=NC2=O)Br)S(=O)(=O)N
• SMILES (Isomeric): C1=CC(=CC=C1NNC2=C3C=C(C=CC3=NC2=O)Br)S(=O)(=O)N
• InChI: InChI=1S/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,18H,(H2,16,21,22)(H,17,19,20)
• InChI Key: ODZNNZYRBRRREX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁BrN₄O₃S
• Molecular Weight: 395.23 g/mol
• Exact Mass: 393.97352 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): -0.02
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9713	97.13%
Caco-2	-	0.6007	60.07%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.3996	39.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9535	95.35%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6557	65.57%
P-glycoprotein inhibitior	-	0.8343	83.43%
P-glycoprotein substrate	-	0.8921	89.21%
CYP3A4 substrate	-	0.5374	53.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.8844	88.44%
CYP2C9 inhibition	-	0.8515	85.15%
CYP2C19 inhibition	-	0.8146	81.46%
CYP2D6 inhibition	-	0.8937	89.37%
CYP1A2 inhibition	-	0.5966	59.66%
CYP2C8 inhibition	+	0.4570	45.70%
CYP inhibitory promiscuity	+	0.7804	78.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5033	50.33%
Carcinogenicity (trinary)	Non-required	0.6187	61.87%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.9778	97.78%
Skin irritation	-	0.7759	77.59%
Skin corrosion	-	0.9251	92.51%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4944	49.44%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.7428	74.28%
skin sensitisation	-	0.8593	85.93%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8837	88.37%
Acute Oral Toxicity (c)	III	0.5865	58.65%
Estrogen receptor binding	-	0.4848	48.48%
Androgen receptor binding	+	0.6758	67.58%
Thyroid receptor binding	-	0.6139	61.39%
Glucocorticoid receptor binding	-	0.4854	48.54%
Aromatase binding	+	0.5390	53.90%
PPAR gamma	+	0.5671	56.71%
Honey bee toxicity	-	0.8248	82.48%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.05%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	96.85%	91.38%
CHEMBL308	P06493	Cyclin-dependent kinase 1	96.47%	91.73%
CHEMBL3594	Q16790	Carbonic anhydrase IX	96.39%	99.23%
CHEMBL205	P00918	Carbonic anhydrase II	96.04%	98.44%
CHEMBL261	P00915	Carbonic anhydrase I	93.94%	96.76%
CHEMBL3242	O43570	Carbonic anhydrase XII	93.32%	97.37%
CHEMBL301	P24941	Cyclin-dependent kinase 2	91.94%	91.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.82%	96.38%
CHEMBL3401	O75469	Pregnane X receptor	90.83%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.63%	95.83%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.53%	85.30%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.39%	93.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.86%	92.88%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	88.75%	94.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.30%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.21%	94.00%
CHEMBL2104	Q99571	P2X purinoceptor 4	85.95%	97.50%
CHEMBL4789	P35218	Carbonic anhydrase VA	85.40%	96.26%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.02%	90.71%
CHEMBL2409	P34913	Epoxide hydratase	82.87%	94.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.25%	97.23%
CHEMBL2535	P11166	Glucose transporter	81.67%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.40%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.33%	96.00%
CHEMBL3729	P22748	Carbonic anhydrase IV	81.28%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.20%	93.40%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.52%	95.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.19%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.16%	96.90%

Plants that contains it

• Elephantopus mollis
• Juglans mandshurica
• Pergularia tomentosa

Cross-Links

• PubChem: 5858639
• LOTUS: LTS0035399
• wikiData: Q105190129