Molecule

18-methoxy-3,13,21-triazapentacyclo[11.8.0.0²,¹?.0?,?.0¹?,²?]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

AlkaPlorer ID: AK016521

Synonym: None

IUPAC Name: 18-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one

SMILES: COC1=CC=C2C(=O)N3CCC4=C(NC5=CC=CC=C45)C3=NC2=C1

InChI: InChI=1S/C19H15N3O2/c1-24-11-6-7-14-16(10-11)21-18-17-13(8-9-22(18)19(14)23)12-4-2-3-5-15(12)20-17/h2-7,10,20H,8-9H2,1H3

InChIKey: JDYVBLKLNUFKBD-UHFFFAOYSA-N

PubChem CID: 135427256

LOTUS: LTS0208429

COCONUT: CNP0214615

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Vepris suaveolens	Vepris	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 317.34800000000007

TPSA？: 59.91

MolLogP？: 3.109500000000001

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 5

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	IC50	10000.0	nM	10.1021/np800276f
Homo sapiens	A549	IC50	40000.0	nM	10.1016/j.bmcl.2012.01.106
Homo sapiens	Cytochrome P450 1A1	IC50	850.0	nM	10.1016/s0960-894x(03)00469-4
Homo sapiens	Cytochrome P450 1A2	IC50	76.0	nM	10.1016/s0960-894x(03)00469-4
Homo sapiens	Cytochrome P450 1B1	IC50	170.0	nM	10.1016/s0960-894x(03)00469-4
Homo sapiens	HL-60	IC50	40000.0	nM	10.1016/j.bmcl.2012.01.106
Homo sapiens	MCF7	IC50	40000.0	nM	10.1016/j.bmcl.2012.01.106
Homo sapiens	SMMC-7721	IC50	40000.0	nM	10.1016/j.bmcl.2012.01.106
Homo sapiens	SW480	IC50	40000.0	nM	10.1016/j.bmcl.2012.01.106
None	ADMET	IC50	2.0	nM	10.1016/s0960-894x(03)00469-4
None	ADMET	IC50	11.0	nM	10.1016/s0960-894x(03)00469-4
None	Neutrophil	Activity	nan	None	10.1021/np800276f
None	Neutrophil	IC50	27400.0	nM	10.1021/np800276f
None	NON-PROTEIN TARGET	IC50	48800.0	nM	10.1021/np800276f