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1,3-dimethyl-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)urea ID: ALA4869602
Chembl Id: CHEMBL4869602
PubChem CID: 164623840
Max Phase: Preclinical
Molecular Formula: C18H21N3O6
Molecular Weight: 375.38
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(N(C)C(=O)N(C)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C18H21N3O6/c1-19(12-6-8-13(9-7-12)21(23)24)18(22)20(2)14-10-15(25-3)17(27-5)16(11-14)26-4/h6-11H,1-5H3
Standard InChI Key: MHIHKMIOFOIUPX-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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
Calculated Properties Molecular Weight: 375.38Molecular Weight (Monoisotopic): 375.1430AlogP: 3.31#Rotatable Bonds: 6Polar Surface Area: 94.38Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.31CX LogD: 2.31Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.57Np Likeness Score: -0.80
References 1. Lawson C, Ahmed Alta TB, Moschou G, Skamnaki V, Solovou TGA, Topham C, Hayes J, Snape TJ.. (2021) Novel diarylamides and diarylureas with N-substitution dependent activity against medulloblastoma., 225 [PMID:34391032 ] [10.1016/j.ejmech.2021.113751 ]