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6-(2,4-Dimethoxyphenyl)-1-(2-isopropoxyethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

ID: ALA3633457

Chembl Id: CHEMBL3633457

PubChem CID: 89557836

Max Phase: Preclinical

Molecular Formula: C17H22N2O4S

Molecular Weight: 350.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(-c2cc(=O)[nH]c(=S)n2CCOC(C)C)c(OC)c1

Standard InChI: InChI=1S/C17H22N2O4S/c1-11(2)23-8-7-19-14(10-16(20)18-17(19)24)13-6-5-12(21-3)9-15(13)22-4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20,24)

Standard InChI Key: DXIQTQJXBHFBHK-UHFFFAOYSA-N

Parent:

ALA3633457
6-(2,4-Dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)-2-sulfanylidenepyrimidin-4-one

TPO Tclin Thyroid peroxidase (64 Activities)

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

MPO Tchem Myeloperoxidase (1002 Activities)

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

Plasma (7708 Activities)

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

Liver microsome (8277 Activities)

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

Hepatocyte (2737 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: 350.44	Molecular Weight (Monoisotopic): 350.1300	AlogP: 3.02	#Rotatable Bonds: 7
Polar Surface Area: 65.48	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.02	CX Basic pKa: ┄	CX LogP: 1.97	CX LogD: 1.88
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.78	Np Likeness Score: -0.91

1. Ruggeri RB, Buckbinder L, Bagley SW, Carpino PA, Conn EL, Dowling MS, Fernando DP, Jiao W, Kung DW, Orr ST, Qi Y, Rocke BN, Smith A, Warmus JS, Zhang Y, Bowles D, Widlicka DW, Eng H, Ryder T, Sharma R, Wolford A, Okerberg C, Walters K, Maurer TS, Zhang Y, Bonin PD, Spath SN, Xing G, Hepworth D, Ahn K, Kalgutkar AS.. (2015) Discovery of 2-(6-(5-Chloro-2-methoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide (PF-06282999): A Highly Selective Mechanism-Based Myeloperoxidase Inhibitor for the Treatment of Cardiovascular Diseases., 58 (21): [PMID:26509551] [10.1021/acs.jmedchem.5b00963]

Source(1):