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1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea ID: ALA2159512
Max Phase: Preclinical
Molecular Formula: C17H19Cl2N3O
Molecular Weight: 352.26
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1ccccc1
Standard 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)
Standard InChI Key: FFIHIYODYIKHMJ-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 352.26Molecular Weight (Monoisotopic): 351.0905AlogP: 4.29#Rotatable Bonds: 7Polar Surface Area: 53.16Molecular Species: BASEHBA: 2HBD: 3#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.59CX Basic pKa: 9.02CX LogP: 3.73CX LogD: 2.10Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.65Np Likeness Score: -1.64
References 1. Shibata S, Gillespie JR, Ranade RM, Koh CY, Kim JE, Laydbak JU, Zucker FH, Hol WG, Verlinde CL, Buckner FS, Fan E.. (2012) Urea-based inhibitors of Trypanosoma brucei methionyl-tRNA synthetase: selectivity and in vivo characterization., 55 (14): [PMID:22720744 ] [10.1021/jm300303e ]
