3-((2-aminothiazol-5-yl)methyl)benzonitrile

ID: ALA4846833

Cas Number: 937628-94-9

PubChem CID: 16778523

Max Phase: Preclinical

Molecular Formula: C11H9N3S

Molecular Weight: 215.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(Cc2cnc(N)s2)c1

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

Standard InChI Key:  SKNZXODPOJPEHV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   13.4589  -15.4524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2802  -15.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5345  -14.6715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8675  -14.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2046  -14.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4232  -14.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8161  -14.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7597  -16.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0355  -14.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247  -15.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5947  -16.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3810  -16.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885  -15.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6446  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633  -14.7570    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
 10 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4846833

   3-[(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: 5.31

CX LogP: 2.57

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -1.90

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