2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid

ID: ALA4513297

PubChem CID: 118443926

Max Phase: Preclinical

Molecular Formula: C12H7BrF3NO2

Molecular Weight: 334.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1-n1c(Br)ccc1C(F)(F)F

Standard InChI:  InChI=1S/C12H7BrF3NO2/c13-10-6-5-9(12(14,15)16)17(10)8-4-2-1-3-7(8)11(18)19/h1-6H,(H,18,19)

Standard InChI Key:  NBXFHRFPPPEHJM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   34.7043  -19.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4079  -20.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2207  -19.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6938  -20.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1981  -21.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4079  -20.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7043  -21.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9963  -20.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2966  -21.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2989  -22.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0028  -22.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7039  -22.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4076  -22.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1112  -22.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4076  -23.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6659  -21.8456    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   34.0006  -20.0910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.7043  -18.8685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006  -19.2760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  2  6  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 12  7  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513297

   2-[2-Bromo-5-(trifluoromethyl)pyrrol-1-yl]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: 334.09

Molecular Weight (Monoisotopic): 332.9612

AlogP: 3.96

#Rotatable Bonds: 2

Polar Surface Area: 42.23

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.55

CX Basic pKa: ┄

CX LogP: 3.86

CX LogD: 0.50

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.70

References

1.  (2015)  Pyrrol-1-yl benzoic acid derivatives useful as myc inhibitors, 

Source

Source(1):

• Patent Bioactivity Data