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

ID: ALA4574277

Chembl Id: CHEMBL4574277

PubChem CID: 6240424

Max Phase: Preclinical

Molecular Formula: C15H13N3O8

Molecular Weight: 363.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1OCC(=O)O

Standard InChI:  InChI=1S/C15H13N3O8/c1-25-10-4-2-3-8(13(10)26-7-11(19)20)5-6-9-12(18(23)24)14(21)17-15(22)16-9/h2-6H,7H2,1H3,(H,19,20)(H2,16,17,21,22)/b6-5+

Standard InChI Key:  RJGQBXLNCXPQMA-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4574277

   {2-methoxy-6-[(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: 363.28

Molecular Weight (Monoisotopic): 363.0703

AlogP: 0.61

#Rotatable Bonds: 7

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: 3.43

CX Basic pKa: ┄

CX LogP: 0.26

CX LogD: -4.48

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -0.67

References

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

Source

Source(1):

• Patent Bioactivity Data