ID: ALA2017087

Max Phase: Preclinical

Molecular Formula: C16H15N3O2S

Molecular Weight: 313.38

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc2c(cc1OC)-c1c(-c3cncs3)ncn1CC2

Standard InChI:  InChI=1S/C16H15N3O2S/c1-20-12-5-10-3-4-19-8-18-15(14-7-17-9-22-14)16(19)11(10)6-13(12)21-2/h5-9H,3-4H2,1-2H3

Standard InChI Key:  GFIAXSKRRKHJBD-UHFFFAOYSA-N

Associated Targets(Human)

Phosphodiesterase 10A 5542 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 3A 3309 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 7A 1104 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HERG 29587 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 1 671 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 2A 1799 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 4 3344 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 5A 5113 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 6 167 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 8 19 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 9A 1131 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 11A 449 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus 775804 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Brain 4256 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: 313.38Molecular Weight (Monoisotopic): 313.0885AlogP: 3.25#Rotatable Bonds: 3
Polar Surface Area: 49.17Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 4.92CX LogP: 2.06CX LogD: 2.06
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.74Np Likeness Score: -0.30

References

1. Ho GD, Michael Seganish W, Bercovici A, Tulshian D, Greenlee WJ, Van Rijn R, Hruza A, Xiao L, Rindgen D, Mullins D, Guzzi M, Zhang X, Bleickardt C, Hodgson R..  (2012)  The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia.,  22  (7): [PMID:22377514] [10.1016/j.bmcl.2012.01.113]

Source