SID17411512

ID: ALA1517523

Cas Number: 1164508-39-7

PubChem CID: 5524004

Max Phase: Preclinical

Molecular Formula: C10H8N2O3S

Molecular Weight: 236.25

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1CS/C(=C\[N+](=O)[O-])N1c1ccccc1

Standard InChI:  InChI=1S/C10H8N2O3S/c13-9-7-16-10(6-11(14)15)12(9)8-4-2-1-3-5-8/h1-6H,7H2/b10-6-

Standard InChI Key:  WZAJGYJJKCRCCZ-POHAHGRESA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4309   -1.5335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    0.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -3.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -3.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -0.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -2.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313   -0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 10  1  0
  2  8  2  0
  3  6  1  0
  4  6  2  0
  5  7  1  0
  5  8  1  0
  5  9  1  0
  6 11  1  0
  7 11  2  0
  8 10  1  0
  9 12  2  0
  9 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
M  CHG  2   3  -1   6   1
M  END

Associated Targets(Human)

MAPT Tclin Microtubule-associated protein tau (95507 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

rev Protein Rev (94 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
mex-5 Zinc finger protein mex-5 (1676 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FTL Ferritin light chain (43324 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
gld-1 Female germline-specific tumor suppressor gld-1 (77 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
vpr Aberrant vpr protein (14595 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

Biocomponents

Calculated Properties

Molecular Weight: 236.25Molecular Weight (Monoisotopic): 236.0256AlogP: 1.84#Rotatable Bonds: 2
Polar Surface Area: 63.45Molecular Species: HBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.57CX LogD: 1.57
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.58Np Likeness Score: -1.25

References

1. PubChem BioAssay data set, 

Source

Source(1):