2-(4,6-dimethoxypyrimidin-2-ylthio)-6-fluorobenzoic acid

ID: ALA2289316

Chembl Id: CHEMBL2289316

PubChem CID: 4232045

Max Phase: Preclinical

Molecular Formula: C13H11FN2O4S

Molecular Weight: 310.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1

Standard InChI:  InChI=1S/C13H11FN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)

Standard InChI Key:  DMGCJIJOLXFFLX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289316

   2-(4,6-Dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 310.31

Molecular Weight (Monoisotopic): 310.0424

AlogP: 2.48

#Rotatable Bonds: 5

Polar Surface Area: 81.54

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.50

CX Basic pKa: 1.47

CX LogP: 3.32

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -1.23

References

1. NEZU Y, WADA N, SAITOH Y, TAKAHASHI S, MIYAZAWA T.  (1996)  Synthesis and Herbicidal Activity of Pyrimidinyl Salicylic and Thiosalicylic Acids,  21  (3): [10.1584/jpestics.21.293]

Source

Source(1):

• Scientific Literature