(2-aminothiazol-5-yl)(4-(trifluoromethyl)phenyl)methanone

ID: ALA4878346

PubChem CID: 162617832

Max Phase: Preclinical

Molecular Formula: C11H7F3N2OS

Molecular Weight: 272.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(C(=O)c2ccc(C(F)(F)F)cc2)s1

Standard InChI:  InChI=1S/C11H7F3N2OS/c12-11(13,14)7-3-1-6(2-4-7)9(17)8-5-16-10(15)18-8/h1-5H,(H2,15,16)

Standard InChI Key:  HAKVWNVBNQTFPW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   35.3415  -28.5315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.7636  -27.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5522  -28.7430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.2346  -26.7940    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.0559  -26.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3144  -26.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6473  -25.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9845  -26.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2030  -25.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5919  -26.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5396  -27.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8113  -26.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2046  -26.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3746  -27.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1608  -27.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7683  -27.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0335  -24.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9873  -27.7023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 14  2  1  0
  9 17  2  0
  2 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878346

   ---

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: 272.25

Molecular Weight (Monoisotopic): 272.0231

AlogP: 2.98

#Rotatable Bonds: 2

Polar Surface Area: 55.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.47

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -1.28

References

1. Qi XL, Jo H, Wang XY, Ji TT, Lin HX, Park CS, Cui YM..  (2021)  Synthesis and BK channel-opening activity of 2-amino-1,3-thiazole derivatives.,  43  [PMID:33964448] [10.1016/j.bmcl.2021.128083]

2. Valverde, M A MA and 8 more authors.  1999-09-17  Acute activation of Maxi-K channels (hSlo) by estradiol binding to the beta subunit.  [PMID:10489376]

3. Gribkoff, V K VK and 29 more authors.  2001-04  Targeting acute ischemic stroke with a calcium-sensitive opener of maxi-K potassium channels.  [PMID:11283675]

Source

Source(1):

• Scientific Literature