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1-(anthracen-1-yl)-3-(3,4,5-trimethoxyphenyl)urea ID: ALA4870266
Chembl Id: CHEMBL4870266
PubChem CID: 164621951
Max Phase: Preclinical
Molecular Formula: C24H22N2O4
Molecular Weight: 402.45
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(NC(=O)Nc2cccc3cc4ccccc4cc23)cc(OC)c1OC
Standard InChI: InChI=1S/C24H22N2O4/c1-28-21-13-18(14-22(29-2)23(21)30-3)25-24(27)26-20-10-6-9-17-11-15-7-4-5-8-16(15)12-19(17)20/h4-14H,1-3H3,(H2,25,26,27)
Standard InChI Key: GKHNTKDRRAAKIC-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: 402.45Molecular Weight (Monoisotopic): 402.1580AlogP: 5.66#Rotatable Bonds: 5Polar Surface Area: 68.82Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.19CX Basic pKa: ┄CX LogP: 4.62CX LogD: 4.62Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.42Np Likeness Score: -0.76
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 ]