ID: ALA4794919

Max Phase: Preclinical

Molecular Formula: C20H18N4O3S

Molecular Weight: 394.46

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CN(C)S(=O)(=O)c1cccc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)c1

Standard InChI:  InChI=1S/C20H18N4O3S/c1-23(2)28(26,27)17-5-3-4-15(10-17)18-13-24-19(11-22-20(24)12-21-18)14-6-8-16(25)9-7-14/h3-13,25H,1-2H3

Standard InChI Key:  ZTLDZQQOXJXQLF-UHFFFAOYSA-N

Associated Targets(non-human)

Schistosoma mansoni 6170 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 394.46Molecular Weight (Monoisotopic): 394.1100AlogP: 3.02#Rotatable Bonds: 4
Polar Surface Area: 87.80Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.80CX Basic pKa: 3.19CX LogP: 1.89CX LogD: 1.89
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.57Np Likeness Score: -1.40

References

1. J. Mark F. Gardner, Nuha R. Mansour, Andrew S. Bell, Helena Helmby, Quentin Bickle.  (2021)  The discovery of a novel series of compounds with single-dose efficacy against juvenile and adult Schistosoma species,  [PMID:34280206] [10.1371/journal.pntd.0009490 ]