5-Bromo-4-fluoro-2-({4-[(trifluoromethyl)thio]benzoyl}amino)benzoic acid

ID: ALA4759521

Chembl Id: CHEMBL4759521

PubChem CID: 162658262

Max Phase: Preclinical

Molecular Formula: C15H8BrF4NO3S

Molecular Weight: 438.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(F)c(Br)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1

Standard InChI:  InChI=1S/C15H8BrF4NO3S/c16-10-5-9(14(23)24)12(6-11(10)17)21-13(22)7-1-3-8(4-2-7)25-15(18,19)20/h1-6H,(H,21,22)(H,23,24)

Standard InChI Key:  GIWMAACCICFCDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4759521

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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: 438.20

Molecular Weight (Monoisotopic): 436.9344

AlogP: 5.15

#Rotatable Bonds: 4

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.56

CX Basic pKa:

CX LogP: 6.25

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -1.52

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