3-Bromo-4-((4,6-dimethoxy-1,3,5-triazin-2-yl)thio)benzoic acid

ID: ALA4570455

Chembl Id: CHEMBL4570455

PubChem CID: 155562850

Max Phase: Preclinical

Molecular Formula: C12H10BrN3O4S

Molecular Weight: 372.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1nc(OC)nc(Sc2ccc(C(=O)O)cc2Br)n1

Standard InChI:  InChI=1S/C12H10BrN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-4-3-6(9(17)18)5-7(8)13/h3-5H,1-2H3,(H,17,18)

Standard InChI Key:  APIWFRJVVCLZBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4570455

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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: 372.20

Molecular Weight (Monoisotopic): 370.9575

AlogP: 2.50

#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: 3.83

CX Basic pKa: ┄

CX LogP: 4.19

CX LogD: 0.94

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -0.73

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