Dataset-S1.168
AlkaPlorer ID: AK007572
Synonym: 'ConMedNP.2277'
IUPAC Name: 3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15,17,19-nonaen-14-one
Structure
SMILES: O=C1C2=CC=CC=C2N=C2C3=C(C=CN12)C1=CC=CC=C1N3
InChI: InChI=1S/C18H11N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-10,19H
InChIKey: KLONOPPMRIDVGM-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phellodendron amurense | Phellodendron | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 285.306
TPSA？: 50.16
MolLogP？: 3.482200000000001
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cytochrome P450 1A1 | IC50 | 260.0 | nM | 10.1016/j.ejmech.2017.02.032 |
| Homo sapiens | Cytochrome P450 1B1 | IC50 | 55.0 | nM | 10.1016/j.ejmech.2017.02.032 |
| Homo sapiens | Kelch-like ECH-associated protein 1 | Kd | 19600.0 | nM | 10.1016/j.ejmech.2020.112532 |