(E)-6-(2-(5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl)vinyl)-5-nitropyrimidine-2,4(1H,3H)-dione

ID: ALA4465342

Chembl Id: CHEMBL4465342

PubChem CID: 5729774

Max Phase: Preclinical

Molecular Formula: C18H14ClN3O7

Molecular Weight: 419.78

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccc(/C=C/c3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)c(OC)cc1Cl

Standard InChI:  InChI=1S/C18H14ClN3O7/c1-27-14-8-11(19)15(28-2)7-10(14)13-6-4-9(29-13)3-5-12-16(22(25)26)17(23)21-18(24)20-12/h3-8H,1-2H3,(H2,20,21,23,24)/b5-3+

Standard InChI Key:  OVHKEVPZSOLSIF-HWKANZROSA-N

Associated Targets(Human)

ENTPD5 Tbio Ectonucleoside triphosphate diphosphohydrolase 5 (478 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

pyrH Uridylate kinase (158 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: 419.78Molecular Weight (Monoisotopic): 419.0520AlogP: 3.07#Rotatable Bonds: 6
Polar Surface Area: 140.46Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 5.96CX Basic pKa: CX LogP: 2.01CX LogD: 0.67
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.46Np Likeness Score: -0.88

References

1.  (2012)  Entpd5 inhibitors, 

Source