2-(3-(trifluoromethylthio)benzamido)benzoic acid

ID: ALA4764421

Chembl Id: CHEMBL4764421

PubChem CID: 13390018

Max Phase: Preclinical

Molecular Formula: C15H10F3NO3S

Molecular Weight: 341.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1C(=O)O)c1cccc(SC(F)(F)F)c1

Standard InChI:  InChI=1S/C15H10F3NO3S/c16-15(17,18)23-10-5-3-4-9(8-10)13(20)19-12-7-2-1-6-11(12)14(21)22/h1-8H,(H,19,20)(H,21,22)

Standard InChI Key:  MVKNNJUHXITJJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4764421

   2-[[3-(Trifluoromethylsulfanyl)benzoyl]amino]benzoic acid

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: 341.31

Molecular Weight (Monoisotopic): 341.0333

AlogP: 4.25

#Rotatable Bonds: 4

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.55

CX Basic pKa: ┄

CX LogP: 5.34

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.82

Np Likeness Score: -1.42

References

1. Iwaki Y,Yashiro K,Kokubo M,Mori T,Wieting JM,McGowan KM,Bridges TM,Engers DW,Denton JS,Kurata H,Lindsley CW.  (2019)  Towards a TREK-1/2 (TWIK-Related K+ Channel 1 and 2) dual activator tool compound: Multi-dimensional optimization of BL-1249.,  29  (13.0): [PMID:31072652] [10.1016/j.bmcl.2019.04.048]

Source

Source(1):

• Scientific Literature