ID: ALA1393848

Max Phase: Preclinical

Molecular Formula: C14H17N3O4S2

Molecular Weight: 355.44

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCOCC3)sc2c1

Standard InChI:  InChI=1S/C14H17N3O4S2/c1-23(19,20)10-2-3-11-12(8-10)22-14(15-11)16-13(18)9-17-4-6-21-7-5-17/h2-3,8H,4-7,9H2,1H3,(H,15,16,18)

Standard InChI Key:  VFWLTERDEYTHEO-UHFFFAOYSA-N

Associated Targets(Human)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

fba Putative fructose-1,6-bisphosphate aldolase (15559 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

Properties

Molecular Weight: 355.44Molecular Weight (Monoisotopic): 355.0660AlogP: 0.97#Rotatable Bonds: 4
Polar Surface Area: 88.60Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.76CX Basic pKa: 3.04CX LogP: 0.55CX LogD: 0.40
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.88Np Likeness Score: -3.10

References

1. PubChem BioAssay data set, 

Source

Source(1):