5-(pyridin-3-ylmethyl)thiazol-2-amine

ID: ALA4853616

Cas Number: 1169490-36-1

PubChem CID: 87629601

Max Phase: Preclinical

Molecular Formula: C9H9N3S

Molecular Weight: 191.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(Cc2cccnc2)s1

Standard InChI:  InChI=1S/C9H9N3S/c10-9-12-6-8(13-9)4-7-2-1-3-11-5-7/h1-3,5-6H,4H2,(H2,10,12)

Standard InChI Key:  WAGKWLKIFSEKDP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   13.6281  -26.1378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4494  -26.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7079  -25.3569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0408  -24.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -25.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965  -25.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853  -25.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9331  -26.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2047  -25.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5980  -25.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680  -26.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5543  -27.0029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1618  -26.4508    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA4853616

   5-(Pyridin-3-ylmethyl)thiazol-2-amine

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: 191.26

Molecular Weight (Monoisotopic): 191.0517

AlogP: 1.71

#Rotatable Bonds: 2

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.62

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.79

Np Likeness Score: -1.51

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