4-amino-1-(3-phenoxypropyl)pyrimidin-2(1H)-one

ID: ALA3273644

Chembl Id: CHEMBL3273644

Cas Number: 60722-56-7

PubChem CID: 308498

Max Phase: Preclinical

Molecular Formula: C13H15N3O2

Molecular Weight: 245.28

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ccn(CCCOc2ccccc2)c(=O)n1

Standard InChI:  InChI=1S/C13H15N3O2/c14-12-7-9-16(13(17)15-12)8-4-10-18-11-5-2-1-3-6-11/h1-3,5-7,9H,4,8,10H2,(H2,14,15,17)

Standard InChI Key:  CTTIAWYKUGBNOX-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Dck Deoxycytidine kinase (67 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: 245.28Molecular Weight (Monoisotopic): 245.1164AlogP: 1.29#Rotatable Bonds: 5
Polar Surface Area: 70.14Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 0.69CX LogD: 0.69
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.81Np Likeness Score: -0.93

References

1. Ward AD, Baker BR..  (1977)  Irreversible enzyme inhibitors. 200. Active-site-directed inhibitors of deoxycytidine kinase.,  20  (1): [PMID:189030] [10.1021/jm00211a018]

Source