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

ID: ALA2289322

Chembl Id: CHEMBL2289322

PubChem CID: 76320307

Max Phase: Preclinical

Molecular Formula: C14H14N2O5S

Molecular Weight: 322.34

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H14N2O5S/c1-19-8-5-4-6-9(12(8)13(17)18)22-14-15-10(20-2)7-11(16-14)21-3/h4-7H,1-3H3,(H,17,18)

Standard InChI Key:  WPESGLYPWJOKPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289322

   2-(4,6-Dimethoxypyrimidin-2-yl)sulfanyl-6-methoxybenzoic 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: 322.34

Molecular Weight (Monoisotopic): 322.0623

AlogP: 2.35

#Rotatable Bonds: 6

Polar Surface Area: 90.77

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.88

CX Basic pKa: 1.52

CX LogP: 3.10

CX LogD: -0.20

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -0.74

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