2-[(Oxiran-2-yl)methylthio]-6-phenyl-4-chloropyrimidine-5-carbonitrile

ID: ALA2415028

PubChem CID: 45028926

Max Phase: Preclinical

Molecular Formula: C14H10ClN3OS

Molecular Weight: 303.77

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1c(Cl)nc(SCC2CO2)nc1-c1ccccc1

Standard InChI:  InChI=1S/C14H10ClN3OS/c15-13-11(6-16)12(9-4-2-1-3-5-9)17-14(18-13)20-8-10-7-19-10/h1-5,10H,7-8H2

Standard InChI Key:  JYNZPAVLSQYAEY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.0905  -13.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050  -14.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194  -13.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194  -13.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050  -12.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760  -14.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615  -14.7203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760  -12.6578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8050  -15.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905  -15.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905  -16.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050  -16.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194  -16.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194  -15.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2339  -12.6578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484  -13.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628  -12.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878  -12.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753  -11.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  7  8  3  0
  1  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
M  END

Associated Targets(Human)

UACC-257 (46019 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OVCAR-8 (47708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Shigella flexneri (1836 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 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: 303.77Molecular Weight (Monoisotopic): 303.0233AlogP: 3.16#Rotatable Bonds: 4
Polar Surface Area: 62.10Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.65CX LogD: 3.65
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.38Np Likeness Score: -1.40

References

1. Fargualy AM, Habib NS, Ismail KA, Hassan AM, Sarg MT..  (2013)  Synthesis, biological evaluation and molecular docking studies of some pyrimidine derivatives.,  66  [PMID:23811090] [10.1016/j.ejmech.2013.05.028]

Source