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

ID: ALA4582919

Chembl Id: CHEMBL4582919

PubChem CID: 134433731

Max Phase: Preclinical

Molecular Formula: C19H11F2N3O2S

Molecular Weight: 383.38

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H11F2N3O2S/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:  UYHBGJIBEAUFOZ-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4582919

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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: 383.38

Molecular Weight (Monoisotopic): 383.0540

AlogP: 4.13

#Rotatable Bonds: 3

Polar Surface Area: 92.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.11

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.80

References

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

Source

Source(1):

• Patent Bioactivity Data