1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
AlkaPlorer ID: AK000627
Synonym: None
IUPAC Name: 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea
Structure
SMILES: C1=CC=C(C=C1)NC(=O)NCCCNCC2=CC(=CC(=C2)Cl)Cl
InChI: InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)
InChIKey: FFIHIYODYIKHMJ-UHFFFAOYSA-N
Reference
Synthesis and biological evaluations of a series of calycanthaceous analogues as antifungal agents
PubChem CID: 57339424
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Chimonanthus praecox | Chimonanthus | Calycanthaceae | Laurales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 352.265
TPSA？: 53.160000000000004
MolLogP？: 4.294800000000002
Number of H-Donors: 3
Number of H-Acceptors: 2
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | EC50 | 20000.0 | nM | 10.1021/jm300303e |
| Homo sapiens | Methionyl-tRNA synthetase | IC50 | 10000.0 | nM | 10.1021/jm300303e |
| Homo sapiens | P-glycoprotein 1 | AQ | 0.21 | None | 10.1021/jm300303e |
| Mus musculus | Brain | Drug uptake | 1.8 | uM | 10.1021/jm300303e |
| Mus musculus | Mus musculus | AUC | 892.27 | ng.hr.mL-1 | 10.1021/jm300303e |
| Mus musculus | Mus musculus | Cmax | 1350.0 | nM | 10.1021/jm300303e |
| Mus musculus | Mus musculus | T1/2 | 1.083 | hr | 10.1021/jm300303e |
| Mus musculus | Mus musculus | Tmax | 0.5 | hr | 10.1021/jm300303e |
| Mus musculus | Plasma | Cp | 0.12 | uM | 10.1021/jm300303e |
| Trypanosoma brucei brucei | Trypanosoma brucei brucei | EC50 | 415.0 | nM | 10.1021/jm300303e |
| None | ADMET | EC50 | 12000.0 | nM | 10.1021/jm300303e |
| None | ADMET | Papp | 356.0 | nm/s | 10.1021/jm300303e |
| None | ADMET | Papp | 455.0 | nm/s | 10.1021/jm300303e |
| None | Unchecked | Delta Tm | 7.8 | degrees C | 10.1021/jm300303e |
| None | Unchecked | IC50 | 57.0 | nM | 10.1021/jm300303e |
| None | Unchecked | Ratio IC50 | 175.0 | None | 10.1021/jm300303e |