5-(3-methoxy-5-(trifluoromethyl)benzyl)thiazol-2-amine

ID: ALA4863111

PubChem CID: 164623651

Max Phase: Preclinical

Molecular Formula: C12H11F3N2OS

Molecular Weight: 288.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Cc2cnc(N)s2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C12H11F3N2OS/c1-18-9-3-7(2-8(5-9)12(13,14)15)4-10-6-17-11(16)19-10/h2-3,5-6H,4H2,1H3,(H2,16,17)

Standard InChI Key:  QIVQWOAUYGEXRX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.7104  -27.3635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932  -27.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018  -28.0712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958  -25.6962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171  -25.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756  -24.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085  -24.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457  -24.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642  -24.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531  -25.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008  -26.3620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725  -24.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658  -25.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358  -26.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220  -26.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295  -26.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881  -27.9127    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887  -25.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192  -24.4536    0.0000 C   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
 15  2  1  0
  2 17  1  0
 13 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4863111

   ---

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: 288.29

Molecular Weight (Monoisotopic): 288.0544

AlogP: 3.34

#Rotatable Bonds: 3

Polar Surface Area: 48.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.31

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.94

Np Likeness Score: -1.37

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