(E)-2-(2-(2-(5-cyano-6-oxo-2-thioxo-1,2,3,6-tetrahydropyrimidin-4-yl)vinyl)-6-methoxyphenoxy)acetic acid

ID: ALA4545578

Chembl Id: CHEMBL4545578

PubChem CID: 134433685

Max Phase: Preclinical

Molecular Formula: C16H13N3O5S

Molecular Weight: 359.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OCC(=O)O

Standard InChI:  InChI=1S/C16H13N3O5S/c1-23-12-4-2-3-9(14(12)24-8-13(20)21)5-6-11-10(7-17)15(22)19-16(25)18-11/h2-6H,8H2,1H3,(H,20,21)(H2,18,19,22,25)/b6-5+

Standard InChI Key:  MLXOJPFTDFUHRN-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4545578

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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: 359.36

Molecular Weight (Monoisotopic): 359.0576

AlogP: 1.95

#Rotatable Bonds: 6

Polar Surface Area: 128.20

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.20

CX Basic pKa: ┄

CX LogP: 1.19

CX LogD: -2.43

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -0.86

References

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

Source

Source(1):

• Patent Bioactivity Data