(E)-6-(2-(3',5'-difluoro-4'-hydroxy[1,1'-biphenyl]-2-yl)vinyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

ID: ALA4447852

Chembl Id: CHEMBL4447852

PubChem CID: 134433666

Max Phase: Preclinical

Molecular Formula: C19H11F2N3O3

Molecular Weight: 367.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1c(/C=C/c2ccccc2-c2cc(F)c(O)c(F)c2)[nH]c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C19H11F2N3O3/c20-14-7-11(8-15(21)17(14)25)12-4-2-1-3-10(12)5-6-16-13(9-22)18(26)24-19(27)23-16/h1-8,25H,(H2,23,24,26,27)/b6-5+

Standard InChI Key:  OBDSAIZQAUKCOI-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4447852

   ---

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: 367.31

Molecular Weight (Monoisotopic): 367.0768

AlogP: 2.76

#Rotatable Bonds: 3

Polar Surface Area: 109.74

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.39

CX Basic pKa: ┄

CX LogP: 2.77

CX LogD: 0.47

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -0.64

References

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

Source

Source(1):

• Patent Bioactivity Data