SID56373822

ID: ALA1701021

Chembl Id: CHEMBL1701021

PubChem CID: 686211

Max Phase: Preclinical

Molecular Formula: C13H8N2O3S

Molecular Weight: 272.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1c2ccc([N+](=O)[O-])cc2sn1-c1ccccc1

Standard InChI:  InChI=1S/C13H8N2O3S/c16-13-11-7-6-10(15(17)18)8-12(11)19-14(13)9-4-2-1-3-5-9/h1-8H

Standard InChI Key:  RXRSFFJGDGLJIJ-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

PHOSPHO1 Tchem Phosphoethanolamine/phosphocholine phosphatase (97 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PMM2 Tchem Phosphomannomutase 2 (229 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MPI Tchem Mannose-6-phosphate isomerase (940 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

zwf Glucose-6-phosphate 1-dehydrogenase (168 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hexokinase (193 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: 272.29Molecular Weight (Monoisotopic): 272.0256AlogP: 2.96#Rotatable Bonds: 2
Polar Surface Area: 65.14Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.18CX LogD: 3.18
Aromatic Rings: 3Heavy Atoms: 19QED Weighted: 0.53Np Likeness Score: -1.40

References

1. PubChem BioAssay data set, 
2. PubChem BioAssay data set, 

Source

Source(1):