(2-aminothiazol-5-yl)(4-bromophenyl)methanone

ID: ALA4855917

Cas Number: 27053-25-4

PubChem CID: 12032232

Max Phase: Preclinical

Molecular Formula: C10H7BrN2OS

Molecular Weight: 283.15

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H7BrN2OS/c11-7-3-1-6(2-4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)

Standard InChI Key:  FDQRKABPGFBIFC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   30.1576  -26.9137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.9789  -26.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2374  -26.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5704  -25.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9075  -26.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1260  -25.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5149  -26.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4626  -27.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7343  -26.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1276  -26.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2976  -27.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0839  -27.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6914  -27.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6871  -28.0758    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   28.9565  -25.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 11 14  1  0
  6 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4855917

   (2-Amino-5-thiazolyl)(4-bromophenyl)methanone

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: 283.15

Molecular Weight (Monoisotopic): 281.9462

AlogP: 2.72

#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: 2.85

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.86

Np Likeness Score: -1.11

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