1-(3-Chloro-benzyl)-imidazolidine-2,4,5-trione

ID: ALA1762069

Chembl Id: CHEMBL1762069

Cas Number: 341966-51-6

PubChem CID: 2765674

Max Phase: Preclinical

Molecular Formula: C10H7ClN2O3

Molecular Weight: 238.63

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)N(Cc2cccc(Cl)c2)C1=O

Standard InChI:  InChI=1S/C10H7ClN2O3/c11-7-3-1-2-6(4-7)5-13-9(15)8(14)12-10(13)16/h1-4H,5H2,(H,12,14,16)

Standard InChI Key:  URRVXTBMFKWZPH-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

deoA Thymidine phosphorylase (531 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 238.63Molecular Weight (Monoisotopic): 238.0145AlogP: 0.92#Rotatable Bonds: 2
Polar Surface Area: 66.48Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 6.48CX Basic pKa: CX LogP: 1.35CX LogD: 0.42
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.62Np Likeness Score: -1.81

References

1. Rajabi M, Mansell D, Freeman S, Bryce RA..  (2011)  Structure-activity relationship of 2,4,5-trioxoimidazolidines as inhibitors of thymidine phosphorylase.,  46  (4): [PMID:21324566] [10.1016/j.ejmech.2011.01.035]

Source