(E)-2-(2-ethoxy-4-(2-(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)vinyl)phenoxy)acetic acid

ID: ALA4464696

Chembl Id: CHEMBL4464696

PubChem CID: 6240422

Max Phase: Preclinical

Molecular Formula: C16H15N3O8

Molecular Weight: 377.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)O

Standard InChI:  InChI=1S/C16H15N3O8/c1-2-26-12-7-9(4-6-11(12)27-8-13(20)21)3-5-10-14(19(24)25)15(22)18-16(23)17-10/h3-7H,2,8H2,1H3,(H,20,21)(H2,17,18,22,23)/b5-3+

Standard InChI Key:  FKCHQVAUMXHVAZ-HWKANZROSA-N

Alternative Forms

1. Parent:

   

   ALA4464696

   {2-ethoxy-4-[(E)-2-(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)ethenyl]phenoxy}acetic acid

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: 377.31

Molecular Weight (Monoisotopic): 377.0859

AlogP: 1.00

#Rotatable Bonds: 8

Polar Surface Area: 164.62

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.57

CX Basic pKa: ┄

CX LogP: 0.61

CX LogD: -4.08

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -0.76

References

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

Source

Source(1):

• Patent Bioactivity Data