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

ID: ALA2289324

Chembl Id: CHEMBL2289324

PubChem CID: 76327495

Max Phase: Preclinical

Molecular Formula: C16H18N2O5S

Molecular Weight: 350.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O

Standard InChI:  InChI=1S/C16H18N2O5S/c1-4-8-23-10-6-5-7-11(14(10)15(19)20)24-16-17-12(21-2)9-13(18-16)22-3/h5-7,9H,4,8H2,1-3H3,(H,19,20)

Standard InChI Key:  ZQDIAJKKORYIJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289324

   2-(4,6-Dimethoxypyrimidin-2-yl)sulfanyl-6-propoxybenzoic 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: 350.40

Molecular Weight (Monoisotopic): 350.0936

AlogP: 3.13

#Rotatable Bonds: 8

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: 3.98

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -0.89

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