Molecule

CID 5858639

AlkaPlorer ID: AK476007

Synonym: None

IUPAC Name: 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide

Structure

SMILES: NS(=O)(=O)C1=CC=C(NN=C2C(=O)NC3=CC=C(Br)C=C23)C=C1

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)

InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N

Reference

Cardenolides from Pergularia tomentosa Display Cytotoxic Activity Resulting from Their Potent Inhibition of Na+/K+-ATPase

LOTUS: LTS0035399

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Elephantopus mollis	Elephantopus	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 395.23800000000006

TPSA？: 113.65

MolLogP？: 1.8648

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Carbonic anhydrase I	Ki	3713.2	nM	10.1016/j.ejmech.2019.111768
Homo sapiens	Carbonic anhydrase II	Ki	95.6	nM	10.1016/j.ejmech.2019.111768
Homo sapiens	Carbonic anhydrase IX	Ki	24.8	nM	10.1016/j.ejmech.2019.111768
Homo sapiens	Carbonic anhydrase XII	Ki	65.9	nM	10.1016/j.ejmech.2019.111768
Homo sapiens	CDK2/Cyclin A2	IC50	41.0	nM	10.1021/acs.jmedchem.8b00049
Homo sapiens	CDK7/Cyclin H/MNAT1	IC50	19700.0	nM	10.1021/acs.jmedchem.8b00049
Homo sapiens	CDK9/cyclin T1	IC50	1100.0	nM	10.1021/acs.jmedchem.8b00049
Homo sapiens	Cyclin-dependent kinase 1	IC50	780.0	nM	10.1021/jm010117d
Homo sapiens	Cyclin-dependent kinase 1	IC50	780.0	nM	10.1021/jm070654j
Homo sapiens	Cyclin-dependent kinase 1/cyclin B1	IC50	1300.0	nM	10.1021/acs.jmedchem.8b00049
Homo sapiens	Cyclin-dependent kinase 2	IC50	60.0	nM	10.1016/j.ejmech.2016.06.034
Homo sapiens	Cyclin-dependent kinase 2	IC50	60.0	nM	10.1021/acs.jmedchem.8b01469
Homo sapiens	Cyclin-dependent kinase 2	IC50	60.0	nM	10.1021/jm010117d
Homo sapiens	Cyclin-dependent kinase 2	IC50	60.0	nM	10.1021/jm0304358
Homo sapiens	Cyclin-dependent kinase 2	IC50	60.0	nM	10.1021/jm070654j
Homo sapiens	Cyclin-dependent kinase 2/cyclin E1	IC50	31.0	nM	10.1021/acs.jmedchem.8b00049
Homo sapiens	Cyclin-dependent kinase 2/cyclin E1	Ki	107.15	nM	10.1021/jm200979x
Homo sapiens	Cyclin-dependent kinase 4/cyclin D1	IC50	2800.0	nM	10.1021/acs.jmedchem.8b00049
Homo sapiens	Cyclin-dependent kinase 5/CDK5 activator 1	IC50	738.0	nM	10.1021/acs.jmedchem.8b00049
Homo sapiens	Cyclin-dependent kinase 5/CDK5 activator 1	Inhibition	nan	%	10.1021/acs.jmedchem.8b00049
Homo sapiens	HCT-116	Activity	30.0	%	10.1021/acs.jmedchem.8b00049
Homo sapiens	Protein tyrosine kinase 2 beta	Ki	10000.0	nM	10.1021/jm200979x
Homo sapiens	Tyrosine-protein kinase ZAP-70	Ki	10000.0	nM	10.1021/jm200979x
Mus musculus	Spiral organ of cochlea	EC50	1000.0	nM	10.1021/acs.jmedchem.8b00669
None	Unchecked	EC50	127.0	nM	10.1021/acs.jmedchem.8b00669