(E)-2-(2-(2-(5-cyano-2-(methylthio)-6-oxo-3,6-dihydropyrimidin-4-yl)vinyl)-6-methoxyphenoxy)acetic acid

ID: ALA4465713

Chembl Id: CHEMBL4465713

PubChem CID: 137305420

Max Phase: Preclinical

Molecular Formula: C17H15N3O5S

Molecular Weight: 373.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=C/c2[nH]c(SC)nc(=O)c2C#N)c1OCC(=O)O

Standard InChI:  InChI=1S/C17H15N3O5S/c1-24-13-5-3-4-10(15(13)25-9-14(21)22)6-7-12-11(8-18)16(23)20-17(19-12)26-2/h3-7H,9H2,1-2H3,(H,21,22)(H,19,20,23)/b7-6+

Standard InChI Key:  YQBFWNPEXKTYOQ-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4465713

   ---

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: 373.39

Molecular Weight (Monoisotopic): 373.0732

AlogP: 2.01

#Rotatable Bonds: 7

Polar Surface Area: 125.30

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.20

CX Basic pKa: ┄

CX LogP: 1.68

CX LogD: -2.49

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -0.96

References

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

Source

Source(1):

• Patent Bioactivity Data