6-methyl-5-[2'-oxospiro[cyclohexane-1,3'-(2',3'-dihydro-1'H-indole)]-5-yl]-3,6-dihydro-2H-1,3,4-thiadiazin-2-one

ID: ALA46027

Chembl Id: CHEMBL46027

PubChem CID: 23047269

Max Phase: Preclinical

Molecular Formula: C17H19N3O2S

Molecular Weight: 329.43

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1SC(=O)NN=C1c1ccc2c(c1)C1(CCCCC1)C(=O)N2

Standard InChI:  InChI=1S/C17H19N3O2S/c1-10-14(19-20-16(22)23-10)11-5-6-13-12(9-11)17(15(21)18-13)7-3-2-4-8-17/h5-6,9-10H,2-4,7-8H2,1H3,(H,18,21)(H,20,22)

Standard InChI Key:  WSKIAIBQRGWTIN-UHFFFAOYSA-N

Associated Targets(Human)

PDE4A Tclin Phosphodiesterase; PDE3 & PDE4 (301 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATP2A2 Tchem Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (53 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: 329.43Molecular Weight (Monoisotopic): 329.1198AlogP: 3.39#Rotatable Bonds: 1
Polar Surface Area: 70.56Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.35CX Basic pKa: 0.97CX LogP: 3.35CX LogD: 3.35
Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.83Np Likeness Score: -0.21

References

1. Forest MC, Lahouratate P, Martin M, Nadler G, Quiniou MJ, Zimmermann RG..  (1992)  A novel class of cardiotonic agents: synthesis and biological evaluation of 5-substituted 3,6-dihydrothiadiazin-2-ones with cyclic AMP phosphodiesterase inhibiting and myofibrillar calcium sensitizing properties.,  35  (1): [PMID:1310113] [10.1021/jm00079a022]

Source