4-Amino-1-(2,5-dihydro-furan-2-yl)-1H-pyrimidin-2-one

ID: ALA335301

PubChem CID: 13870938

Max Phase: Preclinical

Molecular Formula: C8H9N3O2

Molecular Weight: 179.18

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ccn(C2C=CCO2)c(=O)n1

Standard InChI:  InChI=1S/C8H9N3O2/c9-6-3-4-11(8(12)10-6)7-2-1-5-13-7/h1-4,7H,5H2,(H2,9,10,12)

Standard InChI Key:  FOYWKFXZKXBDME-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.6375   -1.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -0.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -1.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -0.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  4  2  0
  6  5  1  0
  7  1  1  0
  8  2  2  0
  9  7  1  0
 10  7  1  0
 11 10  2  0
 12  6  1  0
 13  9  1  0
 13 11  1  0
  3  6  2  0
M  END

Alternative Forms

Associated Targets(Human)

PO3 (17 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

L1210 (27553 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 179.18Molecular Weight (Monoisotopic): 179.0695AlogP: -0.09#Rotatable Bonds: 1
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: -0.38CX LogD: -0.38
Aromatic Rings: 1Heavy Atoms: 13QED Weighted: 0.61Np Likeness Score: 0.86

References

1. Phadtare S, Kessel D, Corbett TH, Renis HE, Court BA, Zimlicka J..  (1991)  Unsaturated and carbocyclic nucleoside analogues: synthesis, antitumor, and antiviral activity.,  34  (1): [PMID:1992143] [10.1021/jm00105a064]

Source