ID: ALA1469845

Max Phase: Preclinical

Molecular Formula: C18H20FN3O2S

Molecular Weight: 361.44

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(NC1CCN(C(S)=NCc2ccco2)CC1)c1cccc(F)c1

Standard InChI:  InChI=1S/C18H20FN3O2S/c19-14-4-1-3-13(11-14)17(23)21-15-6-8-22(9-7-15)18(25)20-12-16-5-2-10-24-16/h1-5,10-11,15H,6-9,12H2,(H,20,25)(H,21,23)

Standard InChI Key:  TVJCLFGPCHQLRR-UHFFFAOYSA-N

Associated Targets(Human)

DNA polymerase iota 116820 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mothers against decapentaplegic homolog 3 68039 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Parathyroid hormone receptor 47172 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Zinc aminopeptidase 902 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: 361.44Molecular Weight (Monoisotopic): 361.1260AlogP: 3.10#Rotatable Bonds: 4
Polar Surface Area: 57.84Molecular Species: ZWITTERIONHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 1.03CX Basic pKa: 13.59CX LogP: 3.24CX LogD: 3.24
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.50Np Likeness Score: -1.68

References

1. PubChem BioAssay data set, 

Source

Source(1):