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1-(3-bromo-4-chlorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)urea ID: ALA4572785
Chembl Id: CHEMBL4572785
PubChem CID: 75471218
Max Phase: Preclinical
Molecular Formula: C11H14BrClN2O3
Molecular Weight: 337.60
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(CO)(CO)NC(=O)Nc1ccc(Cl)c(Br)c1
Standard InChI: InChI=1S/C11H14BrClN2O3/c1-11(5-16,6-17)15-10(18)14-7-2-3-9(13)8(12)4-7/h2-4,16-17H,5-6H2,1H3,(H2,14,15,18)
Standard InChI Key: ASCIJMFCEHSDBU-UHFFFAOYSA-N
Associated Targets(non-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: 337.60Molecular Weight (Monoisotopic): 335.9876AlogP: 1.97#Rotatable Bonds: 4Polar Surface Area: 81.59Molecular Species: NEUTRALHBA: 3HBD: 4#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.24CX Basic pKa: CX LogP: 1.43CX LogD: 1.43Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.68Np Likeness Score: -1.14
References 1. Porta N, Zaschke-Kriesche J, Frieg B, Gopalswamy M, Zivkovic A, Etzkorn M, Stark H, Smits SHJ, Gohlke H.. (2019) Small-molecule inhibitors of nisin resistance protein NSR from the human pathogen Streptococcus agalactiae., 27 (20): [PMID:31500943 ] [10.1016/j.bmc.2019.115079 ]