3-(3-Benzyl-2,4,5-trioxo-imidazolidin-1-yl)-propionamide

ID: ALA1762075

Chembl Id: CHEMBL1762075

PubChem CID: 52915628

Max Phase: Preclinical

Molecular Formula: C13H13N3O4

Molecular Weight: 275.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NC(=O)CCN1C(=O)C(=O)N(Cc2ccccc2)C1=O

Standard InChI:  InChI=1S/C13H13N3O4/c14-10(17)6-7-15-11(18)12(19)16(13(15)20)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,14,17)

Standard InChI Key:  PHQKFFKSQNNNEL-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: 275.26Molecular Weight (Monoisotopic): 275.0906AlogP: -0.15#Rotatable Bonds: 5
Polar Surface Area: 100.78Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: -0.12CX LogD: -0.12
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.60Np Likeness Score: -1.34

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