SID49825945

ID: ALA3213167

PubChem CID: 5414856

Max Phase: Preclinical

Molecular Formula: C13H11FN2O2S

Molecular Weight: 278.31

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=S(=O)(N/N=C\c1cccc(F)c1)c1ccccc1

Standard InChI:  InChI=1S/C13H11FN2O2S/c14-12-6-4-5-11(9-12)10-15-16-19(17,18)13-7-2-1-3-8-13/h1-10,16H/b15-10-

Standard InChI Key:  KTEGTCFCQFXIMZ-GDNBJRDFSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.2926   -5.2541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -5.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -4.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -3.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -6.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -7.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -8.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -6.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -7.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  5  1  0
  1  7  1  0
  2 15  1  0
  5  6  1  0
  6 11  2  0
  7  8  2  0
  7  9  1  0
  8 13  1  0
  9 14  2  0
 10 11  1  0
 10 12  2  0
 10 16  1  0
 12 15  1  0
 13 17  2  0
 14 17  1  0
 15 18  2  0
 16 19  2  0
 18 19  1  0
M  END

Associated Targets(Human)

KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 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: 278.31Molecular Weight (Monoisotopic): 278.0525AlogP: 2.14#Rotatable Bonds: 4
Polar Surface Area: 58.53Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.60CX Basic pKa: CX LogP: 2.86CX LogD: 2.86
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.69Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):