ID: ALA1489246

Max Phase: Preclinical

Molecular Formula: C20H20N2O4

Molecular Weight: 352.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2)cc1

Standard InChI:  InChI=1S/C20H20N2O4/c1-13-17(18(22-20(24)21-13)15-6-4-3-5-7-15)19(23)26-12-14-8-10-16(25-2)11-9-14/h3-11,18H,12H2,1-2H3,(H2,21,22,24)

Standard InChI Key:  UYAOSISJVXIDNR-UHFFFAOYSA-N

Molecule Features

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

Properties

Molecular Weight: 352.39

Molecular Weight (Monoisotopic): 352.1423

AlogP: 3.07

#Rotatable Bonds: 5

Polar Surface Area: 76.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa:

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -0.76

References

1. PubChem BioAssay data set, 

2. Lacotte P, Buisson DA, Ambroise Y..  (2013)  Synthesis, evaluation and absolute configuration assignment of novel dihydropyrimidin-2-ones as picomolar sodium iodide symporter inhibitors.,  62  [PMID:23454514] [10.1016/j.ejmech.2013.01.043]

3.  (2014)  Dihydropyrimidin-2(1H)-ones and dihydropyrimidin-2(1H)-thiones as inhibitors of sodium iodide symporter, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data