(E)-2-(2-(2-(5-cyano-6-oxo-2-thioxo-1,2,3,6-tetrahydropyrimidin-4-yl)vinyl)-6-methoxyphenoxy)-2-methylpropanoic acid

ID: ALA4531966

Chembl Id: CHEMBL4531966

PubChem CID: 134433754

Max Phase: Preclinical

Molecular Formula: C18H17N3O5S

Molecular Weight: 387.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OC(C)(C)C(=O)O

Standard InChI:  InChI=1S/C18H17N3O5S/c1-18(2,16(23)24)26-14-10(5-4-6-13(14)25-3)7-8-12-11(9-19)15(22)21-17(27)20-12/h4-8H,1-3H3,(H,23,24)(H2,20,21,22,27)/b8-7+

Standard InChI Key:  FKICEOYGRQBDCT-BQYQJAHWSA-N

Alternative Forms

1. Parent:

   

   ALA4531966

   ---

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: 387.42

Molecular Weight (Monoisotopic): 387.0889

AlogP: 2.73

#Rotatable Bonds: 6

Polar Surface Area: 128.20

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.27

CX Basic pKa: ┄

CX LogP: 2.19

CX LogD: -1.41

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -0.54

References

1.  (2018)  Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, 

Source

Source(1):

• Patent Bioactivity Data