Molecule

3,4-Dihydro-1(2H)-isoquinolinone; NH-form

AlkaPlorer ID: AK143989

Synonym: None

IUPAC Name: 3,4-dihydro-2H-isoquinolin-1-one

SMILES: OC1=NCCC2=CC=CC=C12

InChI: InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)

InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N

PubChem CID: 150896

CAS: 1196-38-9

NPASS: NPC481891

COCONUT: CNP0436374

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Molecule Weight: 147.177

TPSA？: 32.59

MolLogP？: 1.5473

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Escherichia coli	Escherichia coli	Activity	nan	None	10.1021/acs.jnatprod.7b00123
Homo sapiens	3-phosphoinositide dependent protein kinase-1	IC50	169000.0	nM	10.1021/ml100136n
Homo sapiens	Nicotinamide N-methyltransferase	IC50	nan	None	10.1021/acs.jmedchem.2c01166
Homo sapiens	Poly [ADP-ribose] polymerase-1	IC50	100000.0	nM	10.1016/j.bmcl.2015.07.033
Homo sapiens	Poly [ADP-ribose] polymerase 10	IC50	30000.0	nM	10.1016/j.bmcl.2015.07.033
Homo sapiens	Poly [ADP-ribose] polymerase 10	IC50	70300.0	nM	10.1021/acsmedchemlett.8b00429
Homo sapiens	Poly [ADP-ribose] polymerase 10	IC50	70794.58	nM	10.1021/acsmedchemlett.8b00429
Homo sapiens	Poly [ADP-ribose] polymerase 10	IC50	128824.96	nM	10.1016/j.bmcl.2015.07.033
Homo sapiens	Poly [ADP-ribose] polymerase 10	IC50	130000.0	nM	10.1016/j.bmcl.2015.07.033
Homo sapiens	Poly [ADP-ribose] polymerase 10	Inhibition	nan	%	10.1016/j.bmcl.2015.07.033
Homo sapiens	Poly [ADP-ribose] polymerase 11	IC50	7943.28	nM	10.1021/acsmedchemlett.8b00429
Homo sapiens	Poly [ADP-ribose] polymerase 11	IC50	8000.0	nM	10.1021/acsmedchemlett.8b00429
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Activity	nan	None	10.1021/acs.jnatprod.7b00123
Staphylococcus aureus	Staphylococcus aureus	Activity	nan	None	10.1021/acs.jnatprod.7b00123
None	Unchecked	Ratio IC50	0.11	None	10.1021/acsmedchemlett.8b00429

AKRT ID	Reaction	Reaction Link ID
AKRT001592	C1=NCCc2ccccc21>>O=C1NCCc2ccccc21	retrobiocat_728