Molecule

None

AlkaPlorer ID: AK323049

Synonym: None

IUPAC Name: 5-(3-bromophenyl)-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one

Structure

SMILES: OC1=NC2=C(OC3=CC=CC=C23)C(C2=CC=CC(Br)=C2)=NC1

InChI: InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)

InChIKey: NKYMVQPXXTZHSF-UHFFFAOYSA-N

Reference

PubChem CID: 9841560

CAS: 768404-03-1

NPASS: NPC480070

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 355.19100000000003

TPSA？: 58.09

MolLogP？: 4.634300000000002

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Histone deacetylase 6	Inhibition	-16.25	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	-1.48	%	10.6019/CHEMBL4808148
Homo sapiens	P2X purinoceptor 1	IC50	nan	None	10.1016/j.ejmech.2018.03.023
Homo sapiens	P2X purinoceptor 1	IC50	nan	None	10.1021/acs.jmedchem.5b01690
Homo sapiens	P2X purinoceptor 2	IC50	nan	None	10.1016/j.ejmech.2018.03.023
Homo sapiens	P2X purinoceptor 2	IC50	nan	None	10.1021/acs.jmedchem.5b01690
Homo sapiens	P2X purinoceptor 3	IC50	nan	None	10.1016/j.ejmech.2018.03.023
Homo sapiens	P2X purinoceptor 3	IC50	nan	None	10.1021/acs.jmedchem.5b01690
Homo sapiens	P2X purinoceptor 4	IC50	348.0	nM	10.1021/acs.jmedchem.5b01690
Homo sapiens	P2X purinoceptor 4	IC50	350.0	nM	10.1016/j.ejmech.2018.03.023
Homo sapiens	P2X purinoceptor 4	IC50	500.0	nM	10.1016/j.ejmech.2018.03.023
Homo sapiens	P2X purinoceptor 4	IC50	500.0	nM	10.1021/acs.jmedchem.5b01690
Homo sapiens	P2X purinoceptor 4	IC50	500.0	nM	10.1021/acs.jmedchem.9b01304
Homo sapiens	P2X purinoceptor 4	IC50	500.0	nM	10.1021/jm300845v
Homo sapiens	P2X purinoceptor 4	IC50	1200.0	nM	10.1021/acs.jnatprod.9b00410
Homo sapiens	P2X purinoceptor 4	IC50	3710.0	nM	10.1021/acs.jmedchem.9b01304
Homo sapiens	P2X purinoceptor 4	IC50	3990.0	nM	10.1021/acs.jmedchem.9b01304
Homo sapiens	P2X purinoceptor 4	IC50	5200.0	nM	10.1021/acs.jmedchem.2c01197
Homo sapiens	P2X purinoceptor 4	IC50	5700.0	nM	10.1021/acs.jnatprod.9b00410
Homo sapiens	P2X purinoceptor 4	IC50	9200.0	nM	10.1021/acs.jnatprod.9b00410
Homo sapiens	P2X purinoceptor 4	IC50	nan	None	10.1021/acs.jnatprod.9b00410
Homo sapiens	P2X purinoceptor 7	IC50	nan	None	10.1021/acs.jnatprod.9b00410
Rattus norvegicus	P2X purinoceptor 4	IC50	750.0	nM	10.1021/acs.jmedchem.2c01197
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	14.66	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-5.89	%	10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	1.09	%	10.6019/CHEMBL4495565