Molecule

7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-3,4-dihydroquinazolin-4-one

AlkaPlorer ID: AK449832

Synonym: None

IUPAC Name: 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

Structure

SMILES: O=C(C[C@H]1NCCC[C@@H]1O)CN1C=NC2=CC(Br)=C(Cl)C=C2C1=O

InChI: InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1

InChIKey: LVASCWIMLIKXLA-CABCVRRESA-N

Reference

Halofuginone: An inhibitor of collagen type I synthesis

PubChem CID: 456390

CAS: 55837-20-2

LOTUS: LTS0242919

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Hydrangea febrifuga	Hydrangea	Hydrangeaceae	Cornales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 414.6870000000001

TPSA？: 84.22

MolLogP？: 1.8845

Number of H-Donors: 2

Number of H-Acceptors: 6

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Enterococcus faecalis	Enterococcus faecalis	MIC	128.0	ug.mL-1	10.1016/j.ejmech.2019.111941
Enterococcus faecalis	Enterococcus faecalis	MIC	128.0	ug.mL-1	10.1016/j.ejmech.2020.112848
Escherichia coli	Escherichia coli	MIC	64.0	ug.mL-1	10.1016/j.ejmech.2019.111941
Escherichia coli	Escherichia coli	MIC	64.0	ug.mL-1	10.1021/acs.jmedchem.2c01496
Escherichia coli	Escherichia coli	MIC	128.0	ug.mL-1	10.1016/j.ejmech.2020.112848
Escherichia coli	Proline--tRNA ligase	Delta Tm	17.4	degrees C	10.1021/acs.jmedchem.2c01496
Escherichia coli	Proline--tRNA ligase	Inhibition	nan	%	10.1021/acs.jmedchem.2c01496
Homo sapiens	HepG2	CC50	4320.0	nM	10.1021/acs.jmedchem.2c01496
Homo sapiens	HepG2	CC50	nan	None	10.1021/jm400246e
Homo sapiens	Histone deacetylase 6	Inhibition	-23.17	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	-3.46	%	10.6019/CHEMBL4808148
Plasmodium berghei	Plasmodium berghei	EC50	17.0	nM	10.1039/C6MD00274A
Plasmodium berghei	Plasmodium berghei	IC50	17.0	nM	10.1021/jm400246e
Plasmodium falciparum	Plasmodium falciparum	IC50	nan	None	10.1021/jm400246e
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	64.0	ug.mL-1	10.1016/j.ejmech.2019.111941
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	64.0	ug.mL-1	10.1016/j.ejmech.2020.112848
Salmonella enterica	Salmonella enterica	MIC	64.0	ug.mL-1	10.1016/j.ejmech.2019.111941
Salmonella enterica	Salmonella enterica	MIC	64.0	ug.mL-1	10.1016/j.ejmech.2020.112848
Salmonella enterica subsp. enterica serovar Typhi	Salmonella typhi	MIC	64.0	ug.mL-1	10.1021/acs.jmedchem.2c01496
Salmonella typhi	Proline--tRNA ligase	Delta Tm	12.5	degrees C	10.1021/acs.jmedchem.2c01496
Salmonella typhi	Proline--tRNA ligase	Inhibition	nan	%	10.1021/acs.jmedchem.2c01496
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	-9.232	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-0.35	%	10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	40.85	%	10.21203/rs.3.rs-23951/v1
Shigella flexneri	Shigella flexneri	MIC	64.0	ug.mL-1	10.1021/acs.jmedchem.2c01496
Staphylococcus aureus	Staphylococcus aureus	MIC	64.0	ug.mL-1	10.1016/j.ejmech.2019.111941
Staphylococcus aureus	Staphylococcus aureus	MIC	64.0	ug.mL-1	10.1016/j.ejmech.2020.112848
Staphylococcus aureus	Staphylococcus aureus	MIC	64.0	ug.mL-1	10.1021/acs.jmedchem.2c01496
Toxoplasma gondii	Toxoplasma gondii	EC50	1.4	nM	10.1016/j.ejmech.2019.111711
None	Unchecked	Activity	nan	None	10.1021/acs.jmedchem.2c01496
None	Unchecked	Delta Tm	-1.5	degrees C	10.1016/j.ejmech.2020.112848
None	Unchecked	Delta Tm	-1.4	degrees C	10.1016/j.ejmech.2019.111941
None	Unchecked	Delta Tm	6.0	degrees C	10.1021/acs.jmedchem.2c01496
None	Unchecked	Delta Tm	6.9	degrees C	10.1021/acs.jmedchem.2c01496
None	Unchecked	Delta Tm	13.6	degrees C	10.1021/acs.jmedchem.2c01496
None	Unchecked	Delta Tm	17.4	degrees C	10.1021/acs.jmedchem.2c01496
None	Unchecked	IC50	660.0	nM	10.1021/acs.jmedchem.2c01496
None	Unchecked	IC50	nan	None	10.1016/j.ejmech.2019.111941
None	Unchecked	IC50	nan	None	10.1016/j.ejmech.2020.112848
None	Unchecked	IC50	nan	None	10.1021/jm400246e
None	Unchecked	Inhibition	4.0	%	10.1016/j.ejmech.2020.112848
None	Unchecked	Inhibition	5.0	%	10.1016/j.ejmech.2019.111941
None	Unchecked	Inhibition	nan	%	10.1021/acs.jmedchem.2c01496
None	Unchecked	Kd	216.0	nM	10.1021/acs.jmedchem.2c01496
None	Unchecked	Kd	423.0	nM	10.1021/acs.jmedchem.2c01496
None	Unchecked	Kd	5510.0	nM	10.1021/acs.jmedchem.2c01496
None	Unchecked	Kd	11600.0	nM	10.1021/acs.jmedchem.2c01496
None	Unchecked	Kd	628000.0	nM	10.1021/acs.jmedchem.2c01496
None	Unchecked	Kd	781000.0	nM	10.1021/acs.jmedchem.2c01496
None	Unchecked	Kd	1020000.0	nM	10.1021/acs.jmedchem.2c01496
None	Unchecked	logKA	nan	None	10.1021/jm400246e