4-((4,6-Dimethoxy-1,3,5-triazin-2-yl)thio)-2-(trifluoromethyl)benzoic acid

ID: ALA4450204

Chembl Id: CHEMBL4450204

PubChem CID: 155521033

Max Phase: Preclinical

Molecular Formula: C13H10F3N3O4S

Molecular Weight: 361.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1nc(OC)nc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C13H10F3N3O4S/c1-22-10-17-11(23-2)19-12(18-10)24-6-3-4-7(9(20)21)8(5-6)13(14,15)16/h3-5H,1-2H3,(H,20,21)

Standard InChI Key:  LZIWLSVUTNWHOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450204

   ---

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: 361.30

Molecular Weight (Monoisotopic): 361.0344

AlogP: 2.76

#Rotatable Bonds: 5

Polar Surface Area: 94.43

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.99

CX Basic pKa: ┄

CX LogP: 4.30

CX LogD: 0.83

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -1.01

References

1. Wu RJ, Zhou KX, Yang H, Song GQ, Li YH, Fu JX, Zhang X, Yu SJ, Wang LZ, Xiong LX, Niu CW, Song FH, Yang H, Wang JG..  (2019)  Chemical synthesis, crystal structure, versatile evaluation of their biological activities and molecular simulations of novel pyrithiobac derivatives.,  167  [PMID:30784880] [10.1016/j.ejmech.2019.02.002]

Source

Source(1):

• Scientific Literature