ethyl 3-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ID: ALA4476176

PubChem CID: 8072533

Max Phase: Preclinical

Molecular Formula: C20H22N2O5S

Molecular Weight: 402.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc2c(c1C)c(=O)n(CCO)c(=O)n2CCc1ccccc1

Standard InChI:  InChI=1S/C20H22N2O5S/c1-3-27-19(25)16-13(2)15-17(24)21(11-12-23)20(26)22(18(15)28-16)10-9-14-7-5-4-6-8-14/h4-8,23H,3,9-12H2,1-2H3

Standard InChI Key:  QYWCWTDAWUBHFE-UHFFFAOYSA-N

Molfile:  

 
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   28.8905  -15.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1787  -15.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1811  -18.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1784  -18.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5980  -15.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5980  -13.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3054  -14.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0128  -13.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1787  -13.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4476176

   Ethyl 3-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-phenethyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 402.47

Molecular Weight (Monoisotopic): 402.1249

AlogP: 1.94

#Rotatable Bonds: 7

Polar Surface Area: 90.53

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.41

References

1. Romero FA, Jones CT, Xu Y, Fenaux M, Halcomb RL..  (2020)  The Race to Bash NASH: Emerging Targets and Drug Development in a Complex Liver Disease.,  63  (10): [PMID:31930920] [10.1021/acs.jmedchem.9b01701]

Source

Source(1):

• Scientific Literature