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3,3-Dimethyl-5-(6-methyl-2-oxo-3,6-dihydro-2H-[1,3,4]thiadiazin-5-yl)-1,3-dihydro-indol-2-one

ID: ALA294957

Chembl Id: CHEMBL294957

PubChem CID: 15111517

Max Phase: Preclinical

Molecular Formula: C14H15N3O2S

Molecular Weight: 289.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C14H15N3O2S/c1-7-11(16-17-13(19)20-7)8-4-5-10-9(6-8)14(2,3)12(18)15-10/h4-7H,1-3H3,(H,15,18)(H,17,19)

Standard InChI Key: LERGZMBXLBAASW-UHFFFAOYSA-N

Parent:

ALA294957
1,3-dihydro-5(3,6-dihydro-6-methyl-2-oxo-2H-1,3,4 thiadiazin-5-yl)-3,3 dimethyl-2H-indol-2-one

PDE4A Tclin Phosphodiesterase; PDE3 & PDE4 (301 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATP2A2 Tchem Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (53 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Canis familiaris (36305 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 289.36	Molecular Weight (Monoisotopic): 289.0885	AlogP: 2.47	#Rotatable Bonds: 1
Polar Surface Area: 70.56	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.35	CX Basic pKa: 0.87	CX LogP: 2.48	CX LogD: 2.48
Aromatic Rings: 1	Heavy Atoms: 20	QED Weighted: 0.83	Np Likeness Score: -0.30

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(1):