N-(thiazol-4-yl)-3-(trifluoromethyl)benzamide

ID: ALA4085617

PubChem CID: 137648722

Max Phase: Preclinical

Molecular Formula: C11H7F3N2OS

Molecular Weight: 272.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cscn1)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C11H7F3N2OS/c12-11(13,14)8-3-1-2-7(4-8)10(17)16-9-5-18-6-15-9/h1-6H,(H,16,17)

Standard InChI Key:  XGIAMIHSRLTLJR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   24.3121   -9.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3109  -10.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190  -11.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7286  -10.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7258   -9.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0172   -9.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4370  -11.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4383  -11.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1441  -10.6437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8524  -11.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9418  -11.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7414  -12.0300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.1489  -11.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6010  -10.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6029  -11.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8955  -10.6453    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6023  -11.8717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8896  -11.4572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4085617

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 272.25

Molecular Weight (Monoisotopic): 272.0231

AlogP: 3.41

#Rotatable Bonds: 2

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.04

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.91

Np Likeness Score: -2.13

References

1. Siddiqui-Jain A, Hoj JP, Hargiss JB, Hoj TH, Payne CJ, Ritchie CA, Herron SR, Quinn C, Schuler JT, Hansen MDH..  (2017)  Pyridine-pyrimidine amides that prevent HGF-induced epithelial scattering by two distinct mechanisms.,  27  (17): [PMID:28780159] [10.1016/j.bmcl.2017.07.063]

Source

Source(1):

• Scientific Literature