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

ID: ALA4451963

Chembl Id: CHEMBL4451963

PubChem CID: 134433750

Max Phase: Preclinical

Molecular Formula: C17H15N3O5S

Molecular Weight: 373.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OC(C)C(=O)O

Standard InChI:  InChI=1S/C17H15N3O5S/c1-9(16(22)23)25-14-10(4-3-5-13(14)24-2)6-7-12-11(8-18)15(21)20-17(26)19-12/h3-7,9H,1-2H3,(H,22,23)(H2,19,20,21,26)/b7-6+

Standard InChI Key:  HKJTVUPKESCNQJ-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4451963

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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: 373.39

Molecular Weight (Monoisotopic): 373.0732

AlogP: 2.34

#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: 3.24

CX Basic pKa: ┄

CX LogP: 1.76

CX LogD: -1.85

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.80

References

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

Source

Source(1):

• Patent Bioactivity Data