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

ID: ALA4514322

Chembl Id: CHEMBL4514322

PubChem CID: 134433665

Max Phase: Preclinical

Molecular Formula: C15H11N3O5

Molecular Weight: 313.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1c(/C=C/c2cccc(OCC(=O)O)c2)[nH]c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C15H11N3O5/c16-7-11-12(17-15(22)18-14(11)21)5-4-9-2-1-3-10(6-9)23-8-13(19)20/h1-6H,8H2,(H,19,20)(H2,17,18,21,22)/b5-4+

Standard InChI Key:  RDILAHXOKQXVMH-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA4514322

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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: 313.27

Molecular Weight (Monoisotopic): 313.0699

AlogP: 0.57

#Rotatable Bonds: 5

Polar Surface Area: 136.04

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.57

CX Basic pKa: ┄

CX LogP: 0.46

CX LogD: -4.78

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -0.86

References

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

Source

Source(1):

• Patent Bioactivity Data