5-(4-methylbenzyl)thiazol-2-amine

ID: ALA4879031

Cas Number: 299953-94-9

PubChem CID: 732249

Product Number: W423080, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H12N2S

Molecular Weight: 204.30

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H12N2S/c1-8-2-4-9(5-3-8)6-10-7-13-11(12)14-10/h2-5,7H,6H2,1H3,(H2,12,13)

Standard InChI Key:  UNEONQFTFXDSBD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.9898  -20.3266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111  -20.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696  -19.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025  -19.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396  -19.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582  -19.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470  -19.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948  -20.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664  -19.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597  -20.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297  -20.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160  -21.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235  -20.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193  -21.4887    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
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879031

   WAY-300488

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: 204.30

Molecular Weight (Monoisotopic): 204.0721

AlogP: 2.62

#Rotatable Bonds: 2

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.32

CX LogP: 3.23

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.82

Np Likeness Score: -1.35

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