4-((2-aminothiazol-5-yl)methyl)benzonitrile

ID: ALA4871988

Cas Number: 926253-88-5

PubChem CID: 16769502

Max Phase: Preclinical

Molecular Formula: C11H9N3S

Molecular Weight: 215.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(Cc2cnc(N)s2)cc1

Standard InChI:  InChI=1S/C11H9N3S/c12-6-9-3-1-8(2-4-9)5-10-7-14-11(13)15-10/h1-4,7H,5H2,(H2,13,14)

Standard InChI Key:  NUWMUMONNDCDEZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   22.0229  -15.2997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.8401  -15.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0944  -14.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4315  -14.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7727  -14.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9954  -14.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3884  -14.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3196  -15.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6119  -14.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0052  -15.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1752  -15.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9573  -16.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5607  -15.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5676  -16.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9613  -17.0101    0.0000 N   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
 14 15  3  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871988

   4-[(2-Amino-1,3-thiazol-5-yl)methyl]benzonitrile

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: 215.28

Molecular Weight (Monoisotopic): 215.0517

AlogP: 2.19

#Rotatable Bonds: 2

Polar Surface Area: 62.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.32

CX LogP: 2.57

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -1.71

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