5-(3-chlorobenzyl)thiazol-2-amine

ID: ALA4869924

Cas Number: 313960-06-4

PubChem CID: 795027

Max Phase: Preclinical

Molecular Formula: C10H9ClN2S

Molecular Weight: 224.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(Cc2cccc(Cl)c2)s1

Standard InChI:  InChI=1S/C10H9ClN2S/c11-8-3-1-2-7(4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)

Standard InChI Key:  TWPTUTQCRHZBBC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7793   -9.6825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -9.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591   -8.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -8.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -8.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -9.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843  -10.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -8.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -9.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193  -10.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055  -10.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -9.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -9.2398    0.0000 Cl  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
 10 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4869924

   5-[(3-Chlorophenyl)methyl]-1,3-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: 224.72

Molecular Weight (Monoisotopic): 224.0175

AlogP: 2.97

#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: 5.31

CX LogP: 3.32

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.85

Np Likeness Score: -1.82

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