5-(pyridin-4-ylmethyl)thiazol-2-amine

ID: ALA4854093

Cas Number: 1498119-01-9

PubChem CID: 65581130

Max Phase: Preclinical

Molecular Formula: C9H9N3S

Molecular Weight: 191.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(Cc2ccncc2)s1

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

Standard InChI Key:  VPGXVWDRMUIBTM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   21.3047  -26.5505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.1260  -26.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3845  -25.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7174  -25.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0546  -25.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2731  -25.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6620  -26.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6097  -27.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8814  -25.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2747  -26.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4447  -27.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2309  -27.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8384  -26.8635    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:

   

   ALA4854093

   5-(Pyridin-4-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: 5.51

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.79

Np Likeness Score: -1.39

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