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)

Lactococcus lactis (206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 337.60Molecular Weight (Monoisotopic): 335.9876AlogP: 1.97#Rotatable Bonds: 4
Polar Surface Area: 81.59Molecular Species: NEUTRALHBA: 3HBD: 4
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.24CX Basic pKa: CX LogP: 1.43CX LogD: 1.43
Aromatic 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]

Source